--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/recetox_gc-ei_ms_20201028.msp	Tue Mar 22 16:07:32 2022 +0000
@@ -0,0 +1,31986 @@
+NAME: Perylene_2H12
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2876
+PRECURSORMZ: 264.16858
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: CSHWQDPOILHKBI-AQZSQYOVSA-N
+INCHI: 
+SMILES: [2H]C1=C(C2=C3C(=C1[2H])C4=C(C(=C(C5=C4C(=C(C(=C5[2H])[2H])[2H])C3=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H]
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 33
+116.05576	29277
+118.06992	49651
+128.0558	37001
+130.06996	78584
+130.57159	17533
+132.08408	65686
+132.5858	12593
+207.0322	39569
+222.08282	13141
+223.06346	20762
+225.04277	18058
+227.02202	26370
+232.11204	30354
+236.1405	22796
+252.09322	8564
+256.11212	41765
+257.11557	8688
+258.12622	21742
+259.13446	11564
+260.14041	248997
+261.14358	51721
+262.15466	33597
+263.16254	63732
+264.16858	829577
+265.01968	18286
+265.17191	176460
+266.17523	18876
+283.03036	10261
+287.00632	11352
+295.10288	26727
+299.06152	33379
+359.0282	67046
+400.98447	17406
+
+NAME: Perylene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2886.9
+PRECURSORMZ: 252.09323
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 19
+112.03071	49892
+113.03854	87510	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+124.03076	100146
+124.53242	24923
+125.03855	179254	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+125.54019	49039
+126.04636	131679
+126.54804	36313
+222.04645	28905
+224.06192	55632
+226.04175	37413
+246.04646	23286
+248.06204	140007
+249.07072	62236	"Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
+250.07765	641789
+251.07967	137600
+252.09323	1955166	"Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"
+253.09656	402252
+254.09985	39987
+
+NAME: Phenanthrene_2H10
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1827.1
+PRECURSORMZ: 188.14029
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10
+INCHIKEY: YNPNZTXNASCQKK-LHNTUAQVSA-N
+INCHI: 
+SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C(=C(C(=C32)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 17
+76.02767	185421
+78.0418	256858
+80.05586	881271
+90.04181	200162
+92.06206	537968
+94.06999	628791
+156.08402	836513
+158.09808	477819
+160.11218	2421148
+161.11554	310248
+176.10866	308983
+184.11224	2784543
+185.11562	445833
+186.12637	1283282
+188.14029	15115275
+189.1436	2312386
+190.14688	151400
+
+NAME: Phenanthrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1832.9
+PRECURSORMZ: 178.0775
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10
+INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 19
+74.01508	137808	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02295	278714	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03075	608417	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+87.02295	304266	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03076	497050	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03857	441168	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+98.01511	150478
+150.04633	868927
+151.05415	546351	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.0619	2275502
+153.06528	276320
+169.06468	272559
+174.04636	365846
+175.05423	272039	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
+176.062	3370523	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06982	1751846	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.0775	13724432	"Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"
+179.08078	2250119
+180.08412	138203
+
+NAME: Anthracene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1844.4
+PRECURSORMZ: 178.07754
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10
+INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+74.0151	117371	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02296	245305	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03077	632686	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+87.02297	236214	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03078	347832	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.0386	507288	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05425	130861	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+126.04636	128356
+149.04478	126331
+150.04637	641829
+151.05415	403195	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06195	1369833
+153.06534	175290
+169.06471	228827
+174.04639	255716
+175.05423	198784	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
+176.06204	2563053	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06984	1182037	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.07754	11002398	"Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"
+179.08081	1778803
+180.08418	132922
+
+NAME: Acenaphthylene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1501
+PRECURSORMZ: 152.06192
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H8
+INCHIKEY: HXGDTGSAIMULJN-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C3C1=CC=CC3=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 19
+74.01511	482670	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02295	550365	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03077	725415	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+77.03858	588033	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+86.01511	256400	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02298	375648	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+91.05425	2992018	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06201	1652944	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06988	906934	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+98.01514	483853
+99.02294	312809	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+126.04639	589350
+149.03862	414697	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04639	3781501
+151.05417	3142749	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06192	21881232	"Theoretical m/z 152.062058, Mass diff 0 (0.91 ppm), SMILES C=1C=C2C=CC=C3C=CC(C1)=C23, Annotation [C12H8]+, Rule of HR False"
+153.06525	2807302
+169.0647	1124323
+179.06026	753608
+
+NAME: Acenaphthene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1528.3
+PRECURSORMZ: 154.07741
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H10
+INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1CC2=C3C1=CC=CC3=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 18
+74.01509	295758	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02295	509657	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03075	1635356	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+76.53242	205544
+86.01508	191522	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02293	327509	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+98.01508	227977
+126.04635	562426
+150.04636	1619866
+151.05418	1937000	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06194	9114349
+153.06969	18918992	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07741	12248891	"Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"
+155.0808	1483779
+165.06972	206834
+167.08536	417705
+169.06462	800183
+179.0602	516826
+
+NAME: Fluoranthene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2102.7
+PRECURSORMZ: 202.07756
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10
+INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 17
+75.02299	112456	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+87.02298	183640	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03079	367434	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+99.02296	124952	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.03078	376079
+101.03863	381288	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+150.04642	86059
+174.04634	246963
+176.06194	141676	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+198.0464	244370
+199.05429	285767	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
+200.06207	1958890
+201.06982	1103710	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07756	8104188	"Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"
+203.08084	1377015
+204.08421	98067
+219.08043	186623
+
+NAME: Pyrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2154.5
+PRECURSORMZ: 202.07759
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10
+INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+87.02299	147113	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.0308	305149	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+99.02298	137042	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.0308	508914
+101.03864	472094	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+101.54032	82430
+150.04637	80741
+174.04631	212706
+198.04643	262925
+199.05429	295144	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
+200.06209	1960712
+201.06982	1270466	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07759	7974712	"Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"
+203.08086	1335645
+204.0843	121774
+219.08044	182944
+
+NAME: para-Terphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2207.5
+PRECURSORMZ: 230.10886
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H14
+INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 25
+88.03077	233962	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+101.03861	353544	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+113.03854	437845	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+115.05423	690291	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+128.062	293046	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+151.05412	266397	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06195	961184
+153.06976	409346	"Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True"
+176.06192	232793	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+189.06972	408734	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+200.0619	342984
+201.06986	238974	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07758	1292332
+203.08093	374439
+213.06973	256631	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
+215.08548	1220866	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+216.08881	217320
+224.062	181393
+226.07771	1503774
+227.08588	1198323	"Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11"
+228.09344	2885510
+229.10123	1791323
+230.10886	17890056	"Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"
+231.11214	3536976
+232.11542	320231
+
+NAME: Retene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2236.2
+PRECURSORMZ: 234.14029
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H18
+INCHIKEY: NXLOLUFNDSBYTP-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 43
+76.03078	50868	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+88.03078	70382	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.0386	88033	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05428	47890	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.52686	48069
+94.53472	185982
+101.03864	312792	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+101.54031	57167
+102.04642	124380	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+106.53469	49550
+107.54251	62893
+108.03382	55874
+150.04642	46085
+152.06197	86605
+163.05409	91938	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06198	53769
+165.06982	159435	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+176.06198	128470	"Theoretical m/z 176.062048, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10-2H]+, Rule of HR False"
+177.06981	45635	"Theoretical m/z 177.069873, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10-H]+, Rule of HR True"
+178.07764	230278	"Theoretical m/z 178.077698, Mass diff 0 (0.33 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10]+, Rule of HR False"
+179.08545	79354	"Theoretical m/z 179.085524, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10+H]+, Rule of HR True"
+187.05412	120708	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+188.06204	91728
+189.06981	885109	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.07764	398580
+191.08542	575438	"Theoretical m/z 191.085529, Mass diff 0 (0.57 ppm), SMILES *C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1, Annotation [C15H12-H]+, Rule of HR True"
+192.08876	165350
+200.06201	88262
+201.06982	93849	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07764	1208429
+203.08548	1460292	"Theoretical m/z 203.085519, Mass diff 0 (0.19 ppm), SMILES *C(*)C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1, Annotation [C16H14-3H]+, Rule of HR True"
+204.09332	2204384
+205.09653	422698
+213.06987	103841	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
+215.08559	233458	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+216.09346	72731
+217.10126	319326	"Theoretical m/z 217.101725, Mass diff 0 (0 ppm), Formula C17H13"
+218.1091	123726
+219.11678	4416866	"Theoretical m/z 219.116825, Mass diff 0 (0.2 ppm), SMILES *C(C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1)C, Annotation [C17H16-H]+, Rule of HR True"
+220.12013	809848
+221.12337	74338
+234.14029	2126373	"Theoretical m/z 234.140305, Mass diff 0 (0.07 ppm), SMILES C1=CC2=C3C=CC(=CC3=CC=C2C(=C1)C)C(C)C, Annotation [C18H18]+, Rule of HR False"
+235.14362	414935
+
+NAME: Benzo[b]naphtho[2,1-d]thiophene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2419.3
+PRECURSORMZ: 234.04965
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10S
+INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N
+INCHI: 
+SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 23
+91.05425	49130	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.52686	61653
+94.53469	76638
+104.01679	126871
+116.01675	112547
+117.02459	99108
+162.04623	54491
+163.05408	136418	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06198	56321
+187.05406	273349	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+188.06189	200750
+189.06969	453336	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.07306	77884
+200.06189	135620
+201.06973	74692	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07758	425058
+203.08086	72058
+226.07762	63460
+232.03409	769638
+233.04245	382457	"Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S"
+234.04965	4404102	"Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"
+235.05304	725574
+236.04547	251450
+
+NAME: 2,3-Benzofluorene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2257.5
+PRECURSORMZ: 216.09326
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12
+INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+93.52689	122035
+94.53471	241743
+95.03638	42130
+105.52688	47526
+106.53471	171653
+107.03639	60004
+107.5425	180288
+108.03385	97471
+163.05414	68194	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+187.05412	167183	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+188.06201	86262
+189.06975	239421	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.07321	37778
+211.05426	117044	"Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7"
+212.06215	60813
+213.0699	808499	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
+214.07317	202222
+215.0855	3634570	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+216.09326	2535030	"Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"
+217.09671	444170
+218.09999	37976
+
+NAME: Benzo[ghi]fluoranthene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2407.2
+PRECURSORMZ: 226.07765
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H10
+INCHIKEY: YEIHPPOCKIHUQJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=CC=C3C=CC4=CC=CC5=C4C3=C2C5=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 18
+99.02298	74026	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.03078	76805
+111.02295	69221	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
+112.03079	455744
+112.53246	95630
+113.0386	418250	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+113.54031	80939
+120.02825	78267
+198.0463	104790
+200.06209	61742
+222.04649	263025
+223.05458	234728	"Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
+224.06213	1414000
+225.06988	649979
+226.07765	5398062	"Theoretical m/z 226.077698, Mass diff 0 (0.21 ppm), SMILES C=1C=C2C=CC3=CC=C4C=CC=C5C(C1)=C2C3=C45, Annotation [C18H10]+, Rule of HR False"
+227.08095	1080509
+228.08421	96418
+243.08046	146566
+
+NAME: Triphenylene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2463.8
+PRECURSORMZ: 228.09323
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12
+INCHIKEY: SLGBZMMZGDRARJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C21
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+87.023	21883	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03081	43908	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+99.02294	15810	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.03076	39425
+112.03074	54678
+112.53249	16725
+113.03855	85780	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+114.54812	18547
+150.04651	16066
+187.05397	17106	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+199.054	17572	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
+200.06192	62309
+201.06988	27046	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07762	30228
+224.06203	99131
+225.06992	37748	"Theoretical m/z 225.070425, Mass diff 0 (0 ppm), Formula C18H9"
+226.07767	470951
+227.0809	136683
+228.09323	1468276	"Theoretical m/z 228.093354, Mass diff 0 (0.54 ppm), SMILES C=1C=CC=2C(C1)=C3C=CC=CC3=C4C=CC=CC24, Annotation [C18H12]+, Rule of HR False"
+229.0966	330870
+230.09992	31249
+
+NAME: Benzanthracene/Benzophenanthrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2470
+PRECURSORMZ: 228.09334
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12
+INCHIKEY: WDECIBYCCFPHNR-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 25
+87.023	29895	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03081	29575	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+100.03081	62182
+101.03866	62926	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+112.03082	136963
+112.53252	31293
+113.03862	258577	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+113.54034	76555
+114.04646	77393
+126.53779	29136
+187.05421	34215	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+198.04637	30913
+200.06204	111911
+201.06996	44166	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07771	85990
+222.04651	26859
+223.0547	30182	"Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
+224.06221	233297
+225.04309	131688
+226.0778	1030767
+227.08568	527629	"Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11"
+228.09334	2527935	"Theoretical m/z 228.093354, Mass diff 0 (0.06 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=4C=CC=CC4C=CC23, Annotation [C18H12]+, Rule of HR False"
+229.09665	496974
+230.09999	43345
+243.08054	27970
+
+NAME: Benzofluoranthene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2770
+PRECURSORMZ: 252.09328
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+112.03078	92832
+113.03859	111932	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+124.03081	93226
+126.04643	123459
+126.5481	43989
+222.04648	29360
+223.05458	29402	"Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
+224.06206	107836
+225.04291	45245
+225.07063	30771	"Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
+226.07773	74947
+249.07106	46911	"Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
+250.07774	435201
+252.09328	2652227	"Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"
+253.0966	577732
+254.09994	44174
+
+NAME: Benzo(k)fluoranthene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2777.2
+PRECURSORMZ: 252.09329
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 18
+112.03078	43044
+113.03858	75085	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+124.03078	45022
+125.03863	78398	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+126.04642	94362
+126.5481	27102
+222.04645	16068
+224.06206	60746
+225.04289	19883
+225.0706	22970	"Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
+226.07776	28424
+248.06213	85720
+249.07095	36042	"Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
+250.07776	357881
+251.08008	71136
+252.09329	1507960	"Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"
+253.09663	333537
+254.09987	34334
+
+NAME: Benzo[e]pyrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2844
+PRECURSORMZ: 252.09329
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: TXVHTIQJNYSSKO-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C3C=CC=C4C=CC5=CC=CC(=C2C=C1)C5=C34
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 23
+112.03076	105103
+113.03858	219030	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+113.54031	43944
+124.03078	161778
+124.53243	44731
+125.0386	299139	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+125.54024	88489
+126.04641	165612
+126.54808	52843
+222.04643	56887
+223.05454	37614	"Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
+224.06213	120740
+225.04291	54186
+225.07074	43806	"Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
+226.07771	94525
+246.04645	39094
+248.06213	239626
+249.07086	106182	"Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
+250.07774	1176289
+251.08101	278055
+252.09329	3415897	"Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=C5C=CC=C2C5=C43, Annotation [C20H12]+, Rule of HR False"
+253.09662	736694
+254.09998	75914
+
+NAME: Benzo(a)pyrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2858
+PRECURSORMZ: 252.09325
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: FMMWHPNWAFZXNH-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 24
+112.03072	41789
+113.03854	102449	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+113.54023	17847
+124.03072	50756
+124.5324	15287
+125.03855	73592	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+125.54018	19254
+126.04639	83828
+126.54799	22756
+222.04634	20379
+223.02725	14338
+224.06204	53296
+225.04283	38026
+225.07071	18857	"Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
+226.04164	41069
+227.02206	20138
+246.04645	13372
+248.06201	78718
+249.06969	29683
+250.07767	353758
+251.07976	82006
+252.09325	1333784	"Theoretical m/z 252.093354, Mass diff 0 (0.41 ppm), SMILES C=1C=CC2=C(C1)C=C3C=CC4=CC=CC=5C=CC2=C3C45, Annotation [C20H12]+, Rule of HR False"
+253.09656	273223
+254.09993	27594
+
+NAME: Indeno[1,2,3-cd]pyrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3177
+PRECURSORMZ: 276.09332
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H12
+INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+95.08554	20412	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+124.03075	22679
+125.03858	16093	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+136.03075	39462
+136.53239	12619
+137.03859	85814	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+137.54018	11865
+138.04637	50505
+138.54802	24913
+225.04285	90200
+227.02208	36290
+239.09486	10575
+248.06212	22915
+265.01981	10364
+266.99915	13104
+272.06207	55232
+273.07108	19727	"Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9"
+274.07782	190377
+275.08582	65296
+276.09332	1030151	"Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"
+277.09662	241507
+300.06079	11698
+
+NAME: Benzo(g,h,i)perylene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3243.5
+PRECURSORMZ: 276.09338
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H12
+INCHIKEY: GYFAGKUZYNFMBN-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C3C(=C1)C1=C4C(C=CC5=C4C3=C(C=C2)C=C5)=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 20
+124.03084	57676
+125.03864	75005	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+135.02298	31763	"Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
+136.03082	148977
+136.53224	42591
+137.03864	290356	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+137.54022	73415
+138.04645	288373
+138.5481	68616
+246.0464	27591
+248.0621	40108
+270.04657	37125
+272.06229	168489
+273.07129	65870	"Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9"
+274.07788	671532
+275.08588	230288
+276.09338	2681866	"Theoretical m/z 276.093354, Mass diff 0 (0.09 ppm), SMILES C=1C=C2C=CC3=CC=C4C=CC5=CC=CC=6C(C1)=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"
+277.09671	627125
+278.10919	90114
+299.06168	30645
+
+NAME: Anthanthrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3283.5
+PRECURSORMZ: 276.09341
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H12
+INCHIKEY: YFIJJNAKSZUOLT-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=C6C=CC(=C1)C2=C6C3=C45
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 67
+75.02609	7848
+76.03082	5636
+78.04644	4705	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+81.06992	4757	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05429	8761	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06209	5304	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+94.04138	4844
+107.04915	5991
+109.10132	5291	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+113.0386	4377	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+124.03089	12111
+125.03851	6595	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+128.06204	4649	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+133.01353	8187
+134.99268	8240
+136.03084	22008
+137.00851	57020
+137.54024	17475
+138.04643	26812
+149.04485	22197
+152.02367	8499
+164.94891	4889
+169.03465	6062
+180.98021	5262
+182.9593	5875
+192.0004	9008	"Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
+193.04991	13837
+195.99535	4850
+198.95444	11144
+198.99089	6135
+205.01685	4360
+208.03192	6489
+213.16377	4412
+221.08435	9000
+222.08383	4367
+223.02727	7661
+225.04291	60247
+227.02212	98115
+227.03964	39180
+230.98065	6118
+240.94675	7323
+246.04691	4686
+248.06224	10349
+254.96277	6951
+266.99921	23300
+267.99826	4466
+270.04721	4916
+272.06244	7952
+273.07007	11079	"Theoretical m/z 273.070425, Mass diff 0 (0 ppm), Formula C22H9"
+274.07779	41885
+275.08585	28068
+276.09341	430870	"Theoretical m/z 276.093354, Mass diff 0 (0.2 ppm), SMILES C=1C=C2C=CC3=CC=4C=CC=C5C=CC6=CC(C1)=C2C3=C6C54, Annotation [C22H12]+, Rule of HR False"
+277.09665	105495
+278.10895	19622
+282.05005	5444
+284.02939	6470
+285.07898	4518
+295.1033	4876
+299.06165	33777
+324.98645	13722
+345.04611	4428
+359.02838	17527
+360.02811	5838
+402.05512	4892
+415.03705	6324
+415.10632	5095
+429.08853	4883
+
+NAME: Dibenzanthracene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3190.5
+PRECURSORMZ: 278.10898
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H14
+INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+112.03078	35542
+113.03861	57361	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+124.03078	50346
+125.0386	90574	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+126.04641	48964
+137.03862	111686	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+137.54018	35297
+138.04643	203273
+138.54787	45930
+139.05423	182813	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.55591	42422
+209.01161	45566
+248.06212	52585
+250.07777	82835
+252.09337	49835
+274.07788	170654
+275.08099	59949
+276.09341	448922
+277.0958	79173
+278.10898	3045891	"Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"
+279.11237	717099
+280.11584	67309
+
+NAME: Coronene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3652.6
+PRECURSORMZ: 300.09329
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H12
+INCHIKEY: VPUGDVKSAQVFFS-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C3C4=C1C=CC1=C4C4=C(C=C1)C=CC1=C4C3=C(C=C2)C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 47
+73.04683	19280
+76.03081	7509	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+89.03863	8585	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+93.06995	10072	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+117.06995	6686	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+135.06249	13427
+148.03076	46436
+149.04483	106848
+149.54024	25138
+150.04416	22522
+150.54814	16485
+151.02406	8591
+153.0033	11328
+163.05736	9815	"Theoretical m/z 163.054775, Mass diff -0.003 (0 ppm), Formula C13H7"
+164.94899	12741
+164.98532	6751
+178.96458	8493
+189.02164	7513
+194.99593	9849
+196.97514	24424
+198.95432	13089
+208.03178	7724
+209.0116	17798
+210.99088	14151
+211.06046	11994
+228.02112	10567
+230.00078	15014
+265.01987	30260
+266.0188	19136
+267.99832	8145
+270.97546	10257
+284.02945	24072
+285.0097	15805
+294.04626	18167
+296.0621	47886
+297.07056	8987
+298.0777	119660
+300.09329	666404	"Theoretical m/z 300.093354, Mass diff 0 (0.21 ppm), SMILES C1=CC2=CC=C3C=CC4=CC=C5C=CC6=CC=C1C=7C2=C3C4=C5C67, Annotation [C24H12]+, Rule of HR False"
+301.0581	175570
+302.05737	27042
+310.97104	7476
+324.98639	18845
+328.03519	7000
+345.0459	6943
+355.06979	23103
+387.07178	8677
+564.14606	7303
+
+
+NAME: Dicofol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2379.7
+PRECURSORMZ: 360.62118
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9Cl5O
+INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 68
+70.07758	1205
+73.04679	1618
+74.01508	6661	"Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02293	13629	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+78.0464	5633	"Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
+79.05421	6749	"Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
+79.92561	4789
+81.52682	3711
+81.92353	1082
+82.53467	1126
+88.03069	1627	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+93.9413	1127
+95.0491	2073	"Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08553	2939
+98.01522	1558
+103.0542	2460	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06203	1110	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+106.07768	1781
+107.04919	1401	"Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+112.00734	1397
+116.06201	2173	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+118.99774	1106
+119.08553	1127
+120.97711	1315
+121.06471	2671	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.11658	1300
+126.04638	2864
+129.01012	5372	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+133.01318	2948
+135.0625	2520
+135.1167	2172
+138.99445	45070	"Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00565	8682	"Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2"
+140.9915	26059
+142.00615	1749
+147.08018	2601
+150.04419	2930
+153.00326	1740
+155.08543	1849
+159.11668	1461
+163.05411	13876	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06198	9135
+168.08856	1454
+169.03448	2253
+171.95169	1244
+175.14772	1364
+176.06165	9902	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+196.97522	1360
+199.03062	14723	"Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True"
+221.08421	2564
+223.06361	1133
+225.04277	7546
+228.02126	3568
+229.00108	2533
+230.99824	1117
+251.00234	104885	"Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"
+251.85996	1664
+252.99939	65587
+254.00272	10181
+265.0195	1496
+266.99884	2730
+281.05069	2669
+299.06149	3239
+324.98612	1665
+359.02802	1144
+360.0278	1064
+387.00278	1743
+401.05405	1386
+
+NAME: Benzophenone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1659.6
+PRECURSORMZ: 182.07237
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H10O
+INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 26
+71.08551	165195	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+74.01508	132161	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02605	76412
+76.03075	189457	"Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03854	2828210	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04192	184114
+95.04913	741441	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+96.05244	51218
+105.03347	4731062	"Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True"
+106.0368	312683
+107.08548	75829	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+126.04633	59227
+143.08542	59751	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+151.02399	81842
+152.0619	408670
+153.06973	269014	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07753	163239
+165.06975	87444	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+169.06461	89550	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
+171.11665	96789
+181.06461	2793537	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.07237	3111469	"Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"
+183.07573	414740
+223.06351	69496
+227.02197	62326
+299.06146	94478
+
+NAME: 2-tert-Butyl-4-methoxyphenol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1497.8
+PRECURSORMZ: 180.11436
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H16O2
+INCHIKEY: MRBKEAMVRSLQPH-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC1=CC=C(O)C(=C1)C(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 49
+77.03859	148040	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04644	81250	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05425	191027	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+81.06992	60999	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+85.06483	56103	"Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O"
+85.1012	78052	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+89.03861	25230	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05427	261518	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06208	45801	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06994	52345	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04137	59264	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08556	94663	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+103.05424	74495	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.0621	36061	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06993	159997	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04917	109957	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.0569	29716	"Theoretical m/z 108.056969, Mass diff 0 (0.64 ppm), SMILES *C1=CC=C(OC)C=C1*, Annotation [C7H8O]+, Rule of HR False"
+109.06484	229106	"Theoretical m/z 109.064794, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(OC)C=C1*, Annotation [C7H8O+H]+, Rule of HR True"
+110.03627	83531	"Theoretical m/z 110.036233, Mass diff 0 (0.34 ppm), SMILES *OC1=CC=C(O)C(*)=C1, Annotation [C6H6O2]+, Rule of HR False"
+110.10904	29407
+111.11685	44510	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+115.05424	114320	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06207	25313	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+121.06479	54930	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.07259	70647	"Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
+123.04398	40776	"Theoretical m/z 123.044056, Mass diff 0 (0.61 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2-H]+, Rule of HR True"
+123.11684	44255	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+124.0519	124316	"Theoretical m/z 124.051881, Mass diff 0 (0.16 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2]+, Rule of HR False"
+125.05968	65723	"Theoretical m/z 125.059706, Mass diff 0 (0.21 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2+H]+, Rule of HR True"
+131.04916	55631	"Theoretical m/z 131.049148, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(OC)C=C1C(*)(*)C, Annotation [C9H12O-5H]+, Rule of HR True"
+131.08557	78310	"Theoretical m/z 131.085519, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(*)C(=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+132.05707	23954	"Theoretical m/z 132.056973, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O-4H]+, Rule of HR False"
+133.06482	46405	"Theoretical m/z 133.064798, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
+135.04405	66827	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
+135.11682	64142	"Theoretical m/z 135.116821, Mass diff 0 (-0.01 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+136.08829	24182	"Theoretical m/z 136.088273, Mass diff 0 (0.13 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O]+, Rule of HR False"
+137.05969	2336158	"Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
+137.09605	42377	"Theoretical m/z 137.096098, Mass diff 0 (0.35 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O+H]+, Rule of HR True"
+138.06303	206506
+145.10114	79338	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+149.05959	65174	"Theoretical m/z 149.059701, Mass diff 0 (0.75 ppm), SMILES *C(*)(C1=CC(OC)=CC=C1O)C, Annotation [C9H12O2-3H]+, Rule of HR True"
+150.06747	69978	"Theoretical m/z 150.067526, Mass diff 0 (0.38 ppm), SMILES *C(*)(C1=CC(OC)=CC=C1O)C, Annotation [C9H12O2-2H]+, Rule of HR False"
+159.11673	29901
+165.09094	1455061	"Theoretical m/z 165.091007, Mass diff 0 (0.41 ppm), SMILES *C(C1=CC(OC)=CC=C1O)(C)C, Annotation [C10H14O2-H]+, Rule of HR True"
+166.0943	149393
+173.13234	32473
+180.11436	901463	"Theoretical m/z 180.114487, Mass diff 0 (0.71 ppm), SMILES OC1=CC=C(OC)C=C1C(C)(C)C, Annotation [C11H16O2]+, Rule of HR False"
+181.11768	96620
+225.04283	28440
+
+NAME: Butylated hydroxytoluene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1516.1
+PRECURSORMZ: 220.18211
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H24O
+INCHIKEY: NLZUEZXRPGMBCV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 42
+77.03859	134136	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05426	103607	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+91.05428	396111	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8-H]+, Rule of HR True"
+103.05424	62436	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06992	363669	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08556	51196	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+115.05426	348690	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06208	93517	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06988	225217	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08556	202423	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06481	417214	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+128.06206	270274	"Theoretical m/z 128.062044, Mass diff 0 (0.12 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False"
+129.06987	256685	"Theoretical m/z 129.069869, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
+130.07773	115685
+131.08557	165398	"Theoretical m/z 131.085519, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+133.0648	259464	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+135.08044	219286	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+137.09607	102006	"Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O"
+141.06985	160286	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07773	90025
+143.0855	90030	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.09331	50491	"Theoretical m/z 144.09335, Mass diff 0 (0.28 ppm), SMILES *C=1C=C(C=C(C1*)C(C)(C)C)C, Annotation [C11H16-4H]+, Rule of HR False"
+145.10115	488194	"Theoretical m/z 145.101175, Mass diff 0 (0.17 ppm), SMILES *C=1C=C(C=C(C1*)C(C)(C)C)C, Annotation [C11H16-3H]+, Rule of HR True"
+146.10443	74618
+147.0804	127152	"Theoretical m/z 147.080438, Mass diff 0 (0.26 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
+149.04483	224567
+149.09605	299547	"Theoretical m/z 149.096088, Mass diff 0 (0.26 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True"
+153.06985	51751	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.06029	63349
+157.1011	88745	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+159.11678	136371	"Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15"
+161.09602	326534	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+163.11169	90720	"Theoretical m/z 163.111744, Mass diff 0 (0.33 ppm), SMILES *C=1C=C(C=C(C1O)C(C)(C)C)C, Annotation [C11H16O-H]+, Rule of HR True"
+165.06982	50287	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.08545	69472	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+177.1273	1719075	"Theoretical m/z 177.12794, Mass diff 0 (0 ppm), Formula C12H17O"
+178.13065	221533
+189.12729	232148	"Theoretical m/z 189.127389, Mass diff 0 (0.52 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)C(*)(C)C, Annotation [C13H20O-3H]+, Rule of HR True"
+205.15862	4918040	"Theoretical m/z 205.158695, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C, Annotation [C14H22O-H]+, Rule of HR True"
+206.16196	746214
+220.18211	1306466	"Theoretical m/z 220.18216, Mass diff 0 (0.23 ppm), SMILES OC=1C(=CC(=CC1C(C)(C)C)C)C(C)(C)C, Annotation [C15H24O]+, Rule of HR False"
+221.18544	205624
+
+NAME: Bumetrizole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2541.5
+PRECURSORMZ: 315.1131
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H18ClN3O
+INCHIKEY: OCWYEMOEOGEQAN-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 91
+70.07765	2758	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+73.04681	2496
+76.01814	5431	"Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N"
+77.03857	12175	"Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True"
+78.04641	9137	"Theoretical m/z 78.046401, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-2H]+, Rule of HR False"
+79.05421	9113	"Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True"
+80.06201	4129	"Theoretical m/z 80.062051, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8]+, Rule of HR False"
+81.06988	5108	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+81.92357	1197
+83.08552	2993	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+85.10117	1070	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+87.044	2339
+90.03381	3983	"Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True"
+91.05424	21818	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8-H]+, Rule of HR True"
+92.06204	8184	"Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8]+, Rule of HR False"
+93.06988	5852	"Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8+H]+, Rule of HR True"
+97.1012	2266	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+98.99957	5500	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+104.06205	3841	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06988	3275	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+114.01049	850	"Theoretical m/z 114.011052, Mass diff 0 (0 ppm), Formula C5H5ClN"
+115.05419	20472	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04944	2148	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.0698	9297	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.0855	77410	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.08881	3310
+121.06477	7318	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.11674	2310	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+124.12006	1158
+125.13232	3489	"Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17"
+126.01049	11273	"Theoretical m/z 126.010502, Mass diff 0 (0.09 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True"
+129.06976	5386	"Theoretical m/z 129.069869, Mass diff 0 (0.85 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
+131.04918	10642
+132.08066	781	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+135.11678	2136	"Theoretical m/z 135.116821, Mass diff 0 (-0.31 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+137.13232	1063	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
+139.05412	1332	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.14819	981	"Theoretical m/z 139.148676, Mass diff 0 (0 ppm), Formula C10H19"
+143.08536	3112	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+145.06483	7698	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+146.07251	4089	"Theoretical m/z 146.072613, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-4H]+, Rule of HR False"
+147.08032	11953	"Theoretical m/z 147.080438, Mass diff 0 (0.8 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
+150.04437	1866	"Theoretical m/z 150.043415, Mass diff -0.002 (0 ppm), Formula C4H9ClN3O"
+153.00317	1216
+154.01648	5686	"Theoretical m/z 154.016645, Mass diff 0 (1.07 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True"
+154.06477	1891	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.08525	885	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+157.10074	1272	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+160.07561	4335	"Theoretical m/z 160.075683, Mass diff 0 (0.45 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)N(*)*, Annotation [C10H15NO-5H]+, Rule of HR True"
+163.14798	1416	"Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19"
+164.06174	1161	"Theoretical m/z 164.059065, Mass diff -0.003 (0 ppm), Formula C5H11ClN3O"
+165.16365	914
+166.07764	2284	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+167.05536	5703
+169.03461	2231
+171.95161	1450
+175.09918	4848	"Theoretical m/z 175.099163, Mass diff 0 (0.1 ppm), SMILES *N(*)C1=CC(=CC(=C1O)C(C)(C)C)C, Annotation [C11H17NO-4H]+, Rule of HR False"
+181.06461	2843	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+184.08809	5495	"Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN"
+192.98012	1036
+194.09618	903	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
+196.97493	1301
+205.19484	1403
+207.0321	3998	"Theoretical m/z 207.032516, Mass diff 0 (0 ppm), Formula C10H8ClN2O"
+209.01146	3403	"Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2"
+210.99089	3166	"Theoretical m/z 210.995067, Mass diff 0.004 (0 ppm), Formula C13H4ClO"
+214.04167	2518	"Theoretical m/z 214.042352, Mass diff 0 (0 ppm), Formula C13H9ClN"
+219.21068	1091
+223.06366	1876	"Theoretical m/z 223.063816, Mass diff 0 (0 ppm), Formula C11H12ClN2O"
+229.00099	1068
+230.03664	3270	"Theoretical m/z 230.037267, Mass diff 0 (0 ppm), Formula C13H9ClNO"
+258.12753	1685
+259.06796	853	"Theoretical m/z 259.063816, Mass diff -0.005 (0 ppm), Formula C14H12ClN2O"
+266.99875	1221
+272.05844	26223	"Theoretical m/z 272.059065, Mass diff 0 (0 ppm), Formula C14H11ClN3O"
+273.06094	8035
+274.05554	29276
+295.21634	4699
+299.06143	3988
+301.09305	23735
+303.09021	8836
+315.1131	22960	"Theoretical m/z 315.113282, Mass diff 0 (0.58 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C, Annotation [C17H18ClN3O]+, Rule of HR False"
+316.11664	21027
+325.98615	858
+341.01709	1332
+355.06982	3136
+356.06986	1160
+361.02457	983
+415.03641	2420
+475.1413	1914
+489.12488	1010
+
+NAME: 4-Methylbenzophenone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1786.6
+PRECURSORMZ: 196.08788
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H12O
+INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 25
+77.03848	637746	"Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04632	54478	"Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+89.03848	232060	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04635	66496	"Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05412	1468510	"Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05748	110229
+95.04905	221257	"Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+96.03372	103955
+105.03339	718545	"Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True"
+106.03673	59021
+109.06468	343607	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+115.05405	64684	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04899	4571288	"Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True"
+120.05232	387036
+152.06174	206442
+153.06952	120073	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+164.06168	48032
+165.0696	296941	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07284	70774
+167.08519	101912	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+181.06439	2728311	"Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True"
+182.06775	379502
+195.08009	108307	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+196.08788	789222	"Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"
+197.09122	114580
+
+NAME: 2,4,6-Tribromophenol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1677.9
+PRECURSORMZ: 327.77258
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H3Br3O
+INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC1=C(Br)C=C(Br)C=C1Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 85
+72.08886	13064
+74.01511	9621	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+77.03856	32167
+78.91777	16718	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
+79.05422	58824
+80.91577	27550
+81.06988	13820
+82.07769	37606
+83.08549	15743
+86.10449	13020
+90.01006	34871
+91.05424	86976
+92.06204	56863
+93.0699	267355
+94.04133	31807
+95.08553	36179
+96.09334	15184
+97.10117	15355
+107.0855	90059
+108.09332	12041
+109.10118	20245
+110.10893	12902
+111.11681	14800
+115.92555	13025
+116.04942	16767
+116.93339	18978	"Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br"
+117.06982	16711
+117.92346	10616
+118.06501	26323
+118.9314	17413
+119.08547	15368
+121.1011	12148
+122.10892	58838
+125.13243	20715
+128.06198	9673
+130.06497	10507
+132.09325	8587
+138.91742	11632	"Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br"
+139.92552	14985
+140.93335	235620	"Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br"
+141.93677	35524
+142.93132	228564
+143.08545	6890
+143.93459	18952
+144.09325	7202
+149.04477	10957
+154.07745	7390
+157.93604	20018
+158.9437	14518	"Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO"
+159.93404	21665
+160.9418	15633
+169.10104	19041
+169.93597	46905
+171.93398	52591
+184.12454	11352
+185.13236	11329
+194.84375	9627	"Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2"
+196.84166	17378
+198.83971	9209	"Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O"
+209.01148	10219
+209.13217	7603
+219.85167	29381
+220.85945	73926	"Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2"
+221.84961	51818
+222.85744	116586
+223.84756	31566
+224.85535	58582	"Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O"
+225.04277	9999
+247.84653	53226
+248.85477	21335
+249.84448	114206
+250.85266	42020
+251.84236	70157
+252.8506	23418
+253.8578	6994
+300.768	16119
+302.76596	16880	"Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O"
+327.77258	219979	"Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"
+328.77554	19358
+329.77054	674159
+330.77386	48668
+331.76843	631579
+332.77176	44568
+333.76639	208218
+334.76987	12847
+
+NAME: 2,6-Dichloro-4-nitroaniline
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1755.7
+PRECURSORMZ: 205.96413
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H4Cl2N2O2
+INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 94
+70.07762	1519
+72.08874	7534
+72.98383	10397	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+78.91771	2501
+80.06195	1467
+81.0698	14405
+82.07758	1590
+82.53455	1148
+86.10443	6354
+87.04401	3042
+89.03846	5235
+90.03374	9092	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
+93.94112	2747
+94.04125	5645
+96.09324	9043
+96.98386	33627	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.98094	5844
+99.08028	1767
+99.11669	5294
+100.12	1097
+106.07764	3461
+108.09319	1158
+110.10886	6545
+111.99465	2650	"Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
+113.13227	9708
+118.07741	2303
+121.10098	1387
+122.1088	1776
+123.11662	1916
+123.9947	58628	"Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
+125.00256	5343
+125.99171	21401
+127.05412	1267
+127.148	6527
+132.96051	14383	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+134.95746	10229
+138.14004	1057
+139.05399	1565
+139.14784	2972
+139.98952	1611	"Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False"
+142.0052	3255	"Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False"
+147.11653	3342
+147.97133	20218	"Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N"
+149.13222	2859
+149.96834	14443
+150.14003	1526
+151.96526	1042
+153.02039	2533
+153.16336	993
+156.09297	5180
+159.11659	3017
+159.97116	21720	"Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True"
+160.12431	1207
+161.96817	11623
+163.14796	922
+169.10082	17437
+170.10443	1813
+174.12767	1171
+175.9661	91344	"Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False"
+176.96936	2540
+177.96314	50607
+179.17888	1005
+179.96002	5775
+184.08792	4477
+185.13203	3893
+189.16328	1707
+189.96899	5264
+191.08481	2848
+192.00021	1659
+195.11664	1056
+197.04445	1488
+198.13983	4526
+205.96413	50645	"Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"
+206.96736	940
+207.96118	32753
+208.0316	2379
+209.13228	1133
+209.95816	1972
+210.01059	3054
+211.06015	4292
+217.19478	1854
+229.19513	1241
+231.21069	1170
+232.21797	4434
+266.99866	4275
+285.00928	5158
+325.98483	988
+329.01407	1954
+330.95914	1905
+416.10773	1365
+418.99442	2957
+429.0878	2453
+475.07263	1159
+535.10876	952
+
+
+NAME: 1-Methylphenanthrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1967.3
+PRECURSORMZ: 192.09314
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H12
+INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 27
+81.52688	156138
+82.53469	149017
+87.02295	80414	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+93.52692	194930
+94.53471	563090
+95.03639	154028
+96.03387	133162
+108.03385	81225
+115.05428	76529	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+139.0542	113921	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+150.04642	119362
+151.05411	64375	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.062	120785
+162.04634	80253
+163.05417	339482	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06197	278118
+165.06982	1216416	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07321	178307
+176.06192	211960	"Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False"
+187.05421	331565	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+188.06201	276368
+189.06987	2666388	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.07762	1522730
+191.0854	5124996	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+192.09314	6308095	"Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"
+193.09648	951522
+194.09988	73655
+
+NAME: Triclosan
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2122.8
+PRECURSORMZ: 287.95074
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3O2
+INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 93
+73.04685	16633
+74.01516	13175	"Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02615	14958
+76.03084	2431
+77.03861	3137	"Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.0543	13330	"Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True"
+79.92556	1179
+80.91583	4514
+81.06997	2815
+81.92362	2482
+83.08562	8252
+85.99185	17787
+87.04412	13473	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+89.03864	4033
+92.05759	4560
+93.94132	1246
+97.9918	1979
+99.04417	4352	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
+101.05977	6972
+108.98403	12560	"Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.1012	3077
+113.98679	17617
+114.99461	28853	"Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO"
+115.05424	2524	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+115.9839	2684
+116.06207	2004
+116.99161	10363
+117.06992	1298
+118.07759	1860
+119.08554	1861
+121.06488	2984
+129.06981	1717
+131.0856	1295
+131.99739	2103	"Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11"
+132.96074	5163	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.10126	1305
+136.0883	1223
+141.0697	2440
+142.98941	9641	"Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True"
+143.1067	7522
+145.96848	47289
+147.06569	2189
+147.96553	37978
+148.96875	1227
+149.96256	6569
+152.06203	2854
+155.04933	13762	"Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O"
+157.12207	2282
+161.96344	3200
+162.02301	8798
+163.9605	3363
+165.06985	2684
+169.03465	2190
+171.95177	1154
+172.96693	2603	"Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3"
+173.94983	2545
+178.07754	1113
+181.06474	2727
+183.08048	3810
+184.0882	1266
+185.15334	1211
+189.01002	12766	"Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO"
+192.98048	1117	"Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2"
+193.04993	1148
+195.9839	1406
+196.97514	1406
+197.13252	1603
+200.97318	1653	"Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2"
+208.03184	1515
+211.06055	4096
+217.00513	6298	"Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True"
+218.01298	76295
+219.01636	12735
+220.01001	31464
+221.0136	5755
+239.09511	4953
+241.09172	1803
+241.21603	1715
+251.97409	17726
+252.98207	27700	"Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True"
+253.97113	13178
+254.97897	19161
+255.2321	7201
+265.01981	1155
+266.99933	2349
+283.0307	3000
+287.00674	2282
+287.95074	105160	"Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"
+288.95429	9821
+289.94778	99377
+290.95123	15124
+291.94488	25350
+400.98502	2332
+
+NAME: Drometrizole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2085.6
+PRECURSORMZ: 225.0898
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H11N3O
+INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 29
+76.03082	15009	"Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03864	33079	"Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04651	48189	"Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
+91.04177	73799	"Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False"
+92.04958	85947	"Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True"
+93.05743	117864	"Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False"
+94.04144	13541	"Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04927	12490	"Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+105.07001	20705	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.05433	23509	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04771	15500	"Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False"
+120.05561	29154	"Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True"
+128.0621	18543	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+130.06523	11866	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+141.06995	20135	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+154.06519	142192	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.06044	34708	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+166.06523	15144	"Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
+167.07303	129768
+168.08078	249176	"Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
+169.08423	47360
+180.08086	15626	"Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+182.0601	28026	"Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO"
+196.07574	145844	"Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO"
+197.07906	23997
+224.08197	120301	"Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O"
+225.0898	1182014	"Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"
+226.04201	13272
+226.09306	178902
+
+NAME: Enzacamene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2079
+PRECURSORMZ: 254.16666
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H22O
+INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N
+INCHI: 
+SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 118
+75.02613	11373
+76.03079	16087	"Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03863	54017	"Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04649	22865	"Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
+79.0543	64085	"Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
+81.06997	15148	"Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08556	10080	"Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True"
+89.03864	49966	"Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04641	5802	"Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05433	135182	"Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.06214	34007	"Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False"
+93.07002	73428	"Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
+94.04143	43089	"Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08562	72691	"Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.03384	16227
+96.08894	7883
+102.04648	27576	"Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False"
+103.05432	26634	"Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True"
+104.06216	11120	"Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False"
+105.06999	206161	"Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True"
+106.0778	88693	"Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False"
+107.08559	39853	"Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True"
+108.09341	58614	"Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False"
+109.10125	15300	"Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+113.0387	5968	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+115.05432	287582	"Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True"
+116.06212	69272	"Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False"
+117.06991	52335	"Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True"
+118.07776	9759
+119.08562	69386	"Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True"
+120.05718	23857	"Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False"
+121.10126	40877	"Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True"
+122.07273	5077	"Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False"
+126.04635	19433
+127.05426	30656	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06213	502466	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06993	198636	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07784	47603
+131.0856	40646	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.05708	37991	"Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False"
+133.06486	50197	"Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True"
+134.10901	8960	"Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False"
+139.05428	29530	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06995	243143	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07779	102914
+143.0856	240917	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.08899	53147
+145.06488	74720	"Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True"
+146.07269	18668	"Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False"
+147.08049	30500	"Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True"
+148.0883	71357
+149.04494	16092
+149.09615	120414	"Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True"
+150.09953	11086
+151.02422	10148
+152.06206	75947
+153.0699	115826	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07773	82011
+155.08554	474694	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.08894	98898
+157.06482	212754	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
+158.06822	26747
+159.0805	8626	"Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O"
+162.10411	13263
+164.062	5303
+165.06993	118712	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07779	45833	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+167.08554	68308	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+168.09334	86395
+169.0648	22206	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
+169.10121	380428	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+170.10907	197125
+171.08046	178555	"Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
+172.0883	99010
+173.09174	10575
+178.0778	33904	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08548	42346	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.09348	19040
+181.10112	78620	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
+182.1091	30888
+183.11685	283506	"Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
+184.12019	76726
+185.1326	37217	"Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17"
+189.06982	6271	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+191.08557	7847	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+192.09325	5846
+193.10118	21978	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+194.10936	8930
+195.11682	34130	"Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True"
+196.12472	63633
+197.09608	82573	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
+198.14032	69150
+199.14818	17324	"Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True"
+206.10913	15647
+207.03249	10277
+207.1022	6200
+209.13272	15858	"Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True"
+210.10408	7057
+211.06059	5893
+211.11182	74789	"Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True"
+211.14821	281095	"Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
+212.11972	86130
+213.12762	11781	"Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True"
+221.13269	47438	"Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17"
+222.13603	6735
+223.14825	30175	"Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19"
+224.11958	5039
+225.043	13026
+225.12749	32823	"Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True"
+226.17166	102893
+227.02219	7074
+227.17506	15899
+236.15613	10882
+239.14314	254460	"Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True"
+240.14645	47499
+253.15889	13939	"Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True"
+254.16666	369947	"Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"
+255.16995	72293
+
+NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2652.8
+PRECURSORMZ: 357.16022
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H24ClN3O
+INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 40
+76.01825	16597	"Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N"
+77.03862	17372	"Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True"
+79.0543	17890	"Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True"
+90.03394	25865	"Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True"
+91.05431	60624	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+98.99956	13350	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+103.0543	27770	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06995	63689	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.05428	39840	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06215	16063	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.0699	22306	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08559	15347	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+126.01059	26033	"Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True"
+128.06212	21367	"Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False"
+129.06993	22296	"Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
+130.06517	15165	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.08569	22988	"Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+133.0649	60858	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+144.53047	18455
+145.06482	14388	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+147.08044	15003	"Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
+149.54082	21034
+154.0166	16004	"Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True"
+258.04285	30544	"Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O"
+260.04019	12594
+286.07428	192635	"Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True"
+287.07794	31549
+288.07138	62836
+300.06085	13024	"Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN"
+307.168	13054
+314.1055	38367	"Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O"
+316.10306	13733
+342.13669	1229530	"Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True"
+343.14023	245419
+344.13367	393264
+345.13727	77896
+357.16022	196321	"Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"
+358.16394	41554
+359.15714	62894
+360.16037	13107
+
+NAME: Octrizole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2571.9
+PRECURSORMZ: 323.19928
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H25N3O
+INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+77.03863	18782	"Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04645	13174	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
+79.05428	27769	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True"
+91.05432	29870	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+103.05431	19258	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06998	75131	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+120.05559	15106	"Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True"
+133.06488	100462	"Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
+167.05553	15075
+180.08072	11571	"Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+224.08188	61851	"Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O"
+251.10548	17409
+252.11322	1118239	"Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True"
+253.11659	186776
+254.11986	13450
+323.19928	15937	"Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"
+
+
+NAME: 1,2,7,9-Tetrachlorodibenzofuran
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2336.9
+PRECURSORMZ: 303.90103
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl4O
+INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 51
+71.98778	6354
+73.04684	6567
+85.0072	3732	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.06484	4142
+86.0151	8197	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+94.04139	4548
+96.98404	3548	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01514	5514
+109.00731	5181	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+110.01517	10468
+111.02292	4622	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
+120.46843	15384
+120.98405	7733	"Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
+121.46689	14033
+122.46525	3680
+134.01515	8360
+135.02278	9110	"Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
+136.03082	3552
+149.04483	4254
+151.02409	4221
+151.9502	9670
+152.94872	11888
+153.06978	4280
+153.94743	6322
+168.98372	5545	"Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl"
+170.99954	66643	"Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
+172.00293	7376
+172.9966	21538
+204.96072	15944	"Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
+205.96837	22104
+206.95769	12364
+207.96562	14000
+225.04291	4937
+229.00153	5594
+233.96333	7487
+240.93722	99399	"Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3"
+241.94058	9630
+242.93437	94620
+243.93771	11897
+244.93149	28975	"Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O"
+268.97846	5468
+269.94031	6425
+270.92926	4632
+271.93719	6699
+303.90103	260618	"Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"
+304.90427	34421
+305.8981	334570
+306.90143	42077
+307.89508	156830
+308.89838	20926
+309.89236	33012
+
+NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2425.2
+PRECURSORMZ: 391.80484
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 111
+73.0468	20803
+74.01508	8349	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.0261	6456
+77.03856	6348
+78.9178	8668
+79.05423	6471
+80.91576	7084
+83.08552	6651
+85.00726	13657	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+89.98778	8828
+90.49174	8445
+91.05425	5979
+98.01511	16245
+107.97599	18060
+108.48001	22263
+108.97455	8441
+109.00734	24394	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+109.47858	6054
+109.97312	10266
+117.93704	8905
+119.93414	8180
+119.97614	9775
+121.00729	8239	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01498	19565
+125.46046	6226
+125.96446	65419
+126.96298	69545
+127.4647	12707
+127.96149	20839
+131.97606	12389
+132.98401	14981	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97318	9984
+141.9371	13479
+142.94492	23957	"Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
+143.94344	51923
+143.97601	17709
+144.94188	18971
+146.01502	43687
+147.06561	18438
+149.0448	9154
+160.93324	77641
+161.93175	136228
+162.43349	19574
+162.93025	70496
+163.92877	28645
+165.9371	9878
+167.97618	6187
+178.41757	9843
+178.91219	16019
+179.41629	13981
+179.91077	10258
+179.9761	17189
+180.41475	7403
+180.98383	8678	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.99159	47999
+182.99489	12459
+183.98874	20397
+195.90208	11277
+196.90062	26997
+197.89903	26065
+198.89761	15484
+204.96042	6498	"Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
+209.01154	10182
+215.95276	26088
+216.96072	27709	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.94971	25120
+218.95767	19208
+225.91385	6540
+227.02205	8703
+227.91083	12860
+234.97096	12098
+251.92938	204565
+252.93257	7752
+253.92644	231729
+254.92966	24022
+255.92352	75780
+256.92679	5940
+257.92053	7713
+281.05112	6353
+285.8905	22202
+286.8985	44814	"Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4"
+287.88754	7511
+288.89548	53191
+289.90372	24319
+290.89264	32911
+299.06155	6560
+321.86697	285142
+322.86963	16682
+323.86395	579819
+324.8671	53344
+325.86102	360307
+326.86414	19326
+327.85797	112298
+329.85501	12438
+356.83582	130115	"Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
+358.83295	275554
+359.83771	21116
+360.82993	219693
+361.83466	25148
+362.827	59229
+363.83261	11157
+364.8241	21953
+391.80484	177578	"Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"
+393.80176	427647
+395.7988	442617
+396.80209	29585
+397.79581	231105
+398.79929	11337
+399.79297	69810
+400.79651	9674
+401.78986	12786
+
+NAME: 2,4,6-Trichlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1796.7
+PRECURSORMZ: 255.96082
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3
+INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 54
+74.01512	240983	"Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02299	532192	"Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+85.00729	105208	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.0151	142091	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02296	83191	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.00349	158171
+93.01135	379941
+93.06997	180309
+94.0414	118311
+94.07775	93957
+95.08559	93738
+96.98406	104630	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01518	342912
+99.02296	214294	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+106.51048	93264
+108.98406	102754	"Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99184	497696
+110.99033	374867
+122.01512	175750
+123.02292	213084	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+124.03085	89742
+125.03861	90553	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+146.9996	103798	"Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
+147.06561	109760
+149.03857	291605	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04637	1766477
+151.05412	864407	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.05749	89527
+160.00737	118048
+169.06474	263277
+178.96474	89327
+179.06033	177086
+184.00746	145972
+185.01515	158052	"Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True"
+186.02303	6019998
+187.02635	805398
+188.02004	1977181
+189.02336	254876
+203.02576	83349
+213.0213	120860
+219.98413	495442
+220.99202	785101	"Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True"
+221.98114	413820
+222.98906	521690
+223.99228	107598
+224.98604	88073
+239.00105	101582
+255.96082	7689247	"Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"
+256.9642	1088212
+257.95782	7290703
+258.96121	963191
+259.9549	2322418
+260.95825	291612
+261.95203	252452
+
+NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2473
+PRECURSORMZ: 425.76611
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H2Cl8
+INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 189
+79.05426	27586
+80.06208	19331
+83.08553	27022
+83.97617	29864
+85.00732	30225	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.10123	18890
+89.98786	69114
+90.49177	28120
+94.96837	19182	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+103.05421	22009
+107.47224	64716
+107.97614	107505
+108.47074	40743
+109.00726	70894	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+109.10123	68684
+109.97316	30321
+110.10456	21068
+119.9994	50497	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
+122.01518	26284
+124.95669	18175
+126.45906	53027
+131.97617	46700
+133.00742	21176	"Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H"
+133.97333	22666
+139.14807	18794
+141.06984	81948
+142.0777	76202
+142.44109	34112
+142.94501	163849	"Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
+143.08551	38967
+143.43953	51866
+143.94353	340929
+143.97614	72716
+144.44514	46383
+144.94211	144260
+145.00723	23088	"Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H"
+145.9406	28796
+146.015	76949
+152.06201	48449
+153.06979	136820
+154.07768	69625
+155.08545	297950
+155.97609	71136
+156.09331	114348
+157.97299	19890
+159.92555	45353
+160.92375	75938
+161.13242	69707
+161.92256	41453
+163.14806	73260
+165.06982	202704
+166.07768	42634
+167.08545	180807
+168.09332	101610
+169.10109	694668
+170.10445	142134
+171.11673	137438
+172.12012	37279
+175.14801	19825
+176.1559	41599
+177.16371	40634
+177.91374	268655
+178.4154	33808
+178.91226	133436
+179.08537	136058
+179.41383	55105
+179.9108	389281
+179.97592	55102
+180.09329	54353
+180.41243	54955
+180.9093	118996
+180.98384	56713	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.10103	173318
+181.90784	46311
+181.97322	32086
+182.10889	26317
+183.11674	509802
+184.12009	112250
+185.13236	114292
+186.13968	44449
+190.07767	38556
+190.1676	838155
+191.08545	36612
+191.93405	26531
+192.09316	50704
+193.10114	94748
+194.10898	45548
+195.11673	140457
+196.12471	36203
+197.13242	189802
+198.14021	94421
+199.14803	309461
+200.15596	67829
+201.9135	18047
+202.07768	40823
+204.0936	23267
+204.18263	31164
+205.10114	38498
+206.10875	19955
+207.03236	17913
+207.11673	43039
+208.12474	18393
+209.13246	129910
+210.14047	54762
+211.14809	58460
+212.15631	77031
+212.88263	59616	"Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True"
+213.16371	56287
+213.88113	124056
+214.87974	172048
+214.94499	34308	"Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2"
+215.87808	71574
+215.9529	59279
+216.87677	68912
+216.9563	36497
+217.94988	58482
+219.11687	23550
+223.14807	57316
+225.16374	380851
+225.91385	40933
+226.16644	257027
+227.91077	28757
+237.16376	64700
+238.87959	33329
+239.17947	65950
+242.19777	29644
+246.23451	71985
+247.23737	18423
+249.91377	86295
+250.92181	121754	"Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3"
+251.91103	49901
+253.19513	55496
+254.19795	42747
+254.91574	34386
+268.93234	20059
+269.22073	162034
+273.84891	33886
+279.21063	17843
+281.22656	199358
+285.89044	327277
+286.89383	91979
+287.88751	446306
+288.89069	98325
+289.88458	218972
+290.88803	46692
+291.88196	88833
+297.84799	24849
+307.24197	18507
+309.2576	426501
+310.26044	145286
+319.85141	36596
+320.8591	114896	"Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5"
+321.8486	71800
+322.85638	22803
+323.86307	65387
+324.85339	105331
+326.85062	40742
+335.27301	18607
+337.289	201784
+349.28839	22541
+355.82809	488848
+356.83151	100301
+357.82507	883249
+358.8284	162227
+359.82217	650631
+360.82538	156822
+361.81924	183510
+362.82257	55454
+363.81616	99003
+365.3201	290424
+390.79776	88649	"Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True"
+392.79419	133375
+393.80002	18889
+394.79114	104713
+395.79706	44485
+396.7883	92216
+398.78491	32389
+410.39124	19141
+425.76611	184224	"Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"
+426.76935	75381
+427.76276	1402259
+428.76608	195587
+429.75974	1711690
+430.763	57542
+431.75684	1092960
+432.76032	145693
+433.7536	243125
+434.75699	52471
+435.75064	35264
+
+NAME: Mirex
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2586.7
+PRECURSORMZ: 512.64551
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10Cl12
+INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N
+INCHI: 
+SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 86
+94.96834	231901
+95.96679	126761
+105.93711	88933
+112.45268	97699
+113.45122	98670
+116.90597	399267
+117.93709	138020
+118.90304	580398
+118.9683	136787
+119.93417	90483
+119.99946	233471
+120.90007	142332
+129.93716	356842
+130.93568	199256
+131.93417	280617
+140.90594	594941
+141.93713	197128
+142.903	667466
+143.93416	130109
+144.90006	189489
+148.42004	95552
+153.93707	143383
+154.90294	69390
+155.93411	101282
+164.90588	445254
+165.90451	473129
+166.90294	536820
+167.93407	228847
+168.89995	111627
+189.937	273924
+190.90289	100238
+191.93407	207119
+200.88251	362528
+201.87181	178565
+202.87959	338494
+204.87663	103317
+224.90591	108962
+226.90298	92047
+234.84367	2962400
+235.84578	277015
+236.84068	4542710
+237.84392	421664
+238.83771	3008444
+239.83984	258351
+240.83473	892376
+241.83685	72354
+242.8318	147848
+259.87488	300924
+260.84091	91831
+261.87189	402656
+262.83816	73682
+263.86905	199623
+269.81265	3570182
+270.81592	217905
+271.80963	6830630
+272.81296	429664
+273.80661	5130262
+274.80994	336036
+275.80356	2275102
+276.80682	131951
+277.80063	467431
+282.8436	93393
+284.84073	154617
+286.83789	109277
+297.8486	86899
+305.81241	95847
+307.80951	189381
+309.80652	126769
+329.81238	420944
+331.80939	882280
+332.81229	84265
+333.80643	707434
+335.8035	295819
+337.80054	70572
+352.78116	122592
+354.77832	285214
+356.77527	218370
+358.77249	131841
+366.77832	115510
+367.78613	103137
+368.77554	118290
+369.78293	97713
+399.75009	121119
+401.74728	326085
+403.74429	358929
+405.7413	227519
+
+
+NAME: beta-Hexachlorocyclohexane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1775.6
+PRECURSORMZ: 271.0274
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N
+INCHI: 
+SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 69
+72.98396	384169	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01509	267435	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02296	588821	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03858	395642	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04642	95462	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+82.94498	989318	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+83.9761	96051
+84.98396	1295101	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+85.97314	88069
+86.98103	359906
+86.99962	832796	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+88.99665	169236
+95.9528	306359
+97.94987	198817
+98.9996	303620	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+100.99669	93585
+108.96066	2580232	"Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+109.96398	100678
+110.95768	2025179
+110.99955	261929	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+112.00742	248136
+112.9547	428432
+112.99661	137486
+120.96062	684336	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
+121.96844	259760
+122.95764	421029
+123.96552	163100
+126.99449	126847
+128.00233	110454
+129.0101	226107
+132.96062	381347	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.96843	107178
+134.95766	307984
+136.97328	85105
+139.00572	349256
+141.00276	117920
+142.92163	294579	"Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
+144.91866	404889
+145.96838	1290939
+146.9157	151827
+146.9762	855403	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96541	823903
+148.97325	489367
+149.96242	142266
+155.92937	224069
+156.93721	137466	"Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True"
+157.92648	228874
+158.9343	82047
+162.97112	98488
+168.93727	125504	"Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3"
+170.93431	86533
+172.96669	930803
+174.96376	551988
+176.96089	93954
+179.92955	86736
+180.93718	8005130	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+181.94054	631383
+182.93419	7765628
+183.93758	506364
+184.93121	2517101
+185.93463	164683
+186.92825	261587
+216.91392	3001600	"Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+217.91725	269600
+218.91092	3878263
+219.91429	286021
+220.90796	1933846
+221.91126	132336
+222.90498	416786
+
+NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1732.4
+PRECURSORMZ: 281.05096
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N
+INCHI: 
+SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 62
+72.98394	420973	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01508	344355	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	843391	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03855	535540	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.0464	134448	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+82.94496	1033768	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+84.98394	1498352	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.981	417274
+86.9996	897496	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+88.99664	136765
+91.05422	141238
+93.0335	138418
+95.95278	331149
+97.94984	194848
+98.99959	284293	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+108.96063	2122936	"Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95766	1887936
+110.99952	418339	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+112.0074	320416
+112.95468	384484
+120.96058	866780	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
+121.96836	235192
+122.95761	529711
+126.99446	199962
+128.00227	215272
+129.0101	309819
+132.96059	347078	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.96838	129866
+134.95761	296741
+139.00569	506250
+141.00273	159056
+142.9216	246338	"Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
+144.91866	470445
+145.96834	1843600
+146.95738	229861
+146.97614	965175	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96538	1286384
+148.97322	400014
+149.96245	225706
+155.92934	537858
+157.92641	531812
+159.92339	157520
+162.97104	179670
+172.96664	1385287
+174.9637	858189
+176.96086	131355
+179.92934	137941
+180.93713	12834147	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+181.94046	970679
+182.93413	12281422
+183.93747	776387
+184.93117	3885810
+185.93452	272499
+186.92819	359296
+215.90608	134866
+216.91385	3267066	"Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+217.90314	424734
+218.91086	4126228
+219.91422	304314
+220.9079	2064129
+221.91126	140613
+222.90491	459059
+
+NAME: Lindane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1798
+PRECURSORMZ: 281.05078
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N
+INCHI: 
+SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 67
+72.98392	346306	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01507	283863	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02291	827252	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03854	521830	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04638	120533	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+82.94495	880903	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+84.98393	1283124	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.981	343059
+86.9996	769428	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+88.99662	143638
+93.03351	162118
+95.04912	101671
+95.95278	318129
+97.94984	188959
+98.99956	272628	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+108.96062	2063400	"Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+108.98389	202040	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+110.95764	1817828
+110.99954	428181	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+112.00736	345511
+112.95464	433826
+112.99654	200756
+120.96057	767340	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
+121.96833	230116
+122.9576	476719
+123.96544	138736
+126.99448	167405
+128.00226	153590
+129.01007	358017
+132.96057	325862	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.96841	103966
+134.95764	253360
+139.00568	578669
+141.0027	190310
+142.92157	253005	"Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
+144.91862	383260
+144.96039	150685	"Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2"
+145.96832	1566089
+146.95738	176457
+146.97615	1077879	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96536	1044378
+148.97318	611728
+149.96242	189060
+155.92929	436670
+156.93715	136258	"Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True"
+157.92636	445280
+158.9342	106663
+159.9234	123390
+162.97105	132617
+172.96664	1083530
+174.9637	670213
+179.92938	105015
+180.93712	10068607	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+181.94046	798400
+182.93411	9692896
+183.93745	680038
+184.93114	3163616
+185.93451	205882
+186.92819	316104
+215.90605	329321
+216.91383	2616866	"Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+217.90306	588985
+218.91086	3429776
+219.91414	418581
+220.9079	1628241
+221.91106	141636
+222.90492	363600
+
+NAME: delta-Hexachlorocyclohexane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1842.6
+PRECURSORMZ: 281.05093
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N
+INCHI: 
+SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 64
+72.98393	278143	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01506	214194	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	518013	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03854	288799	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+82.94495	712050	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+83.9761	81808
+84.98393	1053785	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.98099	275758
+86.9996	633753	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+88.9966	125559
+95.95277	237072
+97.94983	124336
+98.99955	187424	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+108.96062	1616225	"Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95763	1228166
+110.99952	191925	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+112.00737	242137
+112.95466	285821
+112.99653	120468
+120.96056	649714	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
+121.96838	177990
+122.95759	395447
+123.96545	109075
+126.9945	130020
+128.00226	120090
+129.01009	229560
+131.08551	86136
+132.09331	286660
+132.96057	241360	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+134.9576	175381
+139.00566	284244
+141.0027	97317
+142.92157	225892	"Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
+144.91859	316056
+145.96832	1107286
+146.95737	134826
+146.9761	690179	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96533	788565
+148.97316	351841
+149.04472	106503
+149.96242	145401
+155.92929	310095
+156.93709	89162	"Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True"
+157.92638	310487
+159.92337	99730
+162.97104	103588
+172.96663	731409
+174.96368	513795
+179.92935	90047
+180.93712	7675515	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+181.94044	604221
+182.93413	7615834
+183.93747	530051
+184.93115	2379905
+185.93456	150188
+186.92816	261535
+215.90605	242267
+216.91385	2368914	"Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+217.90308	446416
+218.91084	2981816
+219.91418	321257
+220.9079	1422470
+221.91119	116297
+222.90492	315058
+
+NAME: epsilon-Hexachlorocyclohexane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1865.9
+PRECURSORMZ: 281.05087
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N
+INCHI: 
+SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 66
+72.98395	291741	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01508	267745	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	645762	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03857	407601	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+81.06989	152702
+82.94497	673940	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+84.98395	1035156	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.98101	283576
+86.99962	618649	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+88.99663	125194
+91.05424	106450
+93.06989	158446
+95.08552	100721
+95.9528	233464
+97.94984	143632
+98.99961	194295	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+105.06988	296837
+108.96065	1429628	"Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95767	1247905
+110.99956	295071	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+112.00739	221602
+112.95469	275146
+112.99657	128338
+120.96059	716472	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
+121.96841	174392
+122.95764	459008
+123.96548	95208
+126.99451	163314
+128.00226	160616
+129.0101	267281
+132.9606	235371	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+134.95764	169142
+139.00571	368698
+141.00276	121188
+142.92163	271205	"Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
+144.91867	401776
+144.96043	140369	"Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2"
+145.96837	1567280
+146.95738	171615
+146.97615	700540	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96539	1041368
+148.97316	376093
+149.96248	177884
+155.92934	407584
+157.92642	407006
+159.92348	130633
+162.97107	132921
+172.96669	1120919
+174.96374	678249
+176.96088	94831
+179.92947	145486
+180.93716	8989883	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+181.94051	719388
+182.93417	8633910
+183.9375	609149
+184.9312	2783688
+185.93459	191050
+186.92824	299606
+215.9061	371951
+216.9139	1742588	"Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+217.90309	565640
+218.91093	2216978
+219.90021	362516
+220.90796	1072220
+221.91115	116501
+222.90498	216193
+
+NAME: Pentachlorobenzene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1554.6
+PRECURSORMZ: 247.85138
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6HCl5
+INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 52
+73.00726	304979	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.04676	364776
+83.9761	512048
+88.9566	338761
+89.95515	291683
+94.96823	264956	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.97608	393485
+105.9371	341048
+106.93564	482397
+107.97605	3027434
+108.97946	331676
+109.97312	1002613
+117.93704	980587
+119.9341	638600
+123.92545	374543
+124.92394	502738
+125.92247	345898
+130.94487	272813	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
+141.93704	1531404
+142.94487	2193958	"Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2"
+143.93408	1129393
+144.94188	1369258
+158.93973	314515
+166.92145	483781	"Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3"
+168.91855	400213
+176.90579	1314124	"Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True"
+177.91357	1846280
+178.9028	1333999
+179.9106	1770860
+180.89984	516547
+181.90764	582234
+195.92409	324503
+197.92116	242608
+212.88248	2178814	"Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True"
+213.87181	480949
+214.87953	2892730
+215.88255	382112
+216.87657	1383853
+218.87372	314371
+240.88866	2019893
+242.88576	2530689
+244.88281	1256784
+246.8799	262926
+247.85138	14920448	"Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"
+248.85472	985790
+249.84834	23894644
+250.8517	1550090
+251.84531	15203124
+252.84865	896086
+253.84238	4936534
+254.84575	305542
+255.83942	769271
+
+NAME: Hexachlorobenzene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1744.5
+PRECURSORMZ: 281.81253
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6Cl6
+INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 50
+70.96829	270855	"Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl"
+71.08552	382184
+75.02605	1021127
+87.04404	610367
+88.45273	156594
+89.03851	155843
+94.96831	460754	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+96.98398	331128
+105.93717	655143
+106.93568	804273
+107.93418	431393
+117.9371	752050
+119.93417	461349
+129.9371	239527
+131.93419	184843
+140.90594	464817	"Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
+141.9371	3602775
+142.90298	778037
+143.93411	2203985
+144.93742	252052
+145.93115	332172
+164.90585	200069	"Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3"
+166.90286	191535
+176.90585	1560908	"Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3"
+178.90289	1562723
+180.89992	497093
+197.13231	210614
+211.87474	2434128
+213.87176	3006915
+214.87502	194827
+215.86882	1516281
+217.86581	327010
+246.84361	2669540	"Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True"
+248.84064	4360202
+249.84308	271439
+250.83769	2734454
+252.8347	890719
+274.84982	224693
+276.84674	342538
+278.84402	236546
+281.81253	7820156	"Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"
+282.81589	506675
+283.80948	15203980
+284.81287	989666
+285.80646	12114351
+286.80984	798560
+287.8035	5219412
+288.80692	310973
+289.80057	1266524
+291.79761	166467
+
+NAME: 2,4'-Dichlorodiphenyldichloroethylene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2107.7
+PRECURSORMZ: 315.93729
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H8Cl4
+INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 53
+74.01511	394944	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02295	444058	"Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+86.01511	178602	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02296	949146	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03078	337780	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+98.01513	347713
+99.02296	498410	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+105.01131	1108692
+105.51301	175727
+106.00983	330483
+109.99178	325102
+110.99029	245844
+121.99178	507204
+122.99959	636034	"Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
+123.99815	218896
+125.03858	171452	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+137.03854	208042	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+139.98009	224579
+140.97861	232773
+149.03854	338464	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04634	514923
+163.05415	312895	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+169.96837	260238
+171.96541	191752
+174.04633	1201023
+175.05405	981373	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
+176.0619	4273755	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06526	617277
+193.06473	292976
+199.03076	178828	"Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
+210.02303	1979445
+211.0309	597332	"Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl"
+212.02004	633392
+213.02798	194279
+244.99204	292362	"Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True"
+245.99974	16682564
+247.00301	2590782
+247.99667	10858925
+248.99998	1604505
+249.99373	1826956
+250.99702	254898
+279.96072	392015
+280.96878	833549	"Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True"
+281.95779	408405
+282.96579	791907
+284.96292	237202
+315.93729	2722342	"Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"
+316.94058	387267
+317.9343	3443356
+318.93765	500840
+319.9313	1639326
+320.93466	240583
+321.92834	344672
+
+NAME: 2,4'-Dichlorodiphenyldichloroethane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2185.6
+PRECURSORMZ: 301.05832
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10Cl4
+INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 45
+73.04679	131354
+74.01508	294517	"Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02293	644146	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+81.52684	168585
+87.02294	253354	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03076	502348	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+96.03378	185607
+98.01511	114628
+99.02293	163054	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+102.0464	235660	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+136.00738	306702
+137.01518	190389	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.00444	170033
+139.05411	210713	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+149.04478	232713
+151.05408	141817	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06187	171356
+163.05412	752376	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06189	715588
+165.06973	6513828	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.0731	892465
+174.04626	200568
+176.0619	1447570	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06973	574752	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.07753	817903	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08101	167836
+199.03073	3164483	"Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
+200.0386	2224420
+201.02777	1337845	"Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2"
+202.03563	809119
+203.039	130910
+212.03862	1373955
+213.04192	258939
+214.03564	441187
+225.04282	242563
+227.03664	199273
+235.00748	11147123	"Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
+236.01079	1229978
+237.00444	7034778
+238.00777	782476
+239.00148	1067891
+239.09473	170807
+245.99968	129434
+247.99655	148575
+299.06155	178785
+
+NAME: 2,4'-Dichlorodiphenyltrichloroethane 
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2336.2
+PRECURSORMZ: 321.92813
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9Cl5
+INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 66
+74.01512	136353	"Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02296	246773	"Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+81.52686	99307
+87.02296	170598	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03078	237326	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+95.08556	54098
+96.03386	84142
+98.01511	73628
+99.02293	133347	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+105.01132	139916
+106.00983	68583
+122.99962	112294	"Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
+136.00743	264563
+137.03857	91407	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+138.00446	122629
+139.0542	70798	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+149.0448	101467
+150.04646	108714
+151.05409	63349	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+162.04633	55993
+163.05417	408080	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06194	426916
+165.06979	2990469	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07317	423620
+169.96838	74595
+170.97615	83307	"Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2"
+171.96542	60952
+172.97319	85674
+174.04628	144912
+175.05412	119578	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
+176.06195	806894	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06525	219859
+178.07756	124331
+193.0648	55929
+199.03081	961054	"Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
+200.03867	842271
+201.02788	433569
+202.03577	280363
+203.0389	58632
+210.02304	143105
+211.03131	74063	"Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl"
+211.06042	88326
+212.0387	982343
+213.04192	164529
+214.03571	299552
+232.992	56981	"Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2"
+235.00755	5386767	"Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
+236.01086	745878
+237.00452	3435183
+238.00786	476798
+239.00159	583055
+240.00508	74517
+245.9997	865812
+247.00273	174524
+247.99672	583312
+248.99971	114885
+249.99384	103538
+280.96875	119520	"Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"
+281.97662	202429
+282.96576	137895
+283.97366	175790
+284.9628	60788
+285.97092	53943
+315.93722	135226
+317.93433	160217
+319.9313	74795
+
+
+NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2339.3
+PRECURSORMZ: 319.89587
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl4O2
+INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 66
+70.07767	2036
+77.03859	6958	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+82.07768	3058
+83.97614	6197
+84.98395	11067	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+92.06209	4710
+96.98401	13512	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.98249	7298
+99.0227	4665	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+104.06208	6710
+105.06992	5648
+106.07769	2621
+109.10122	2898
+112.97882	2565	"Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO"
+114.97585	3986
+115.05426	5949
+121.0647	23604
+124.03071	3694
+131.08556	4713
+146.07253	2568
+150.04442	6189
+157.10101	2073
+157.99173	5469
+159.94757	9133
+160.94627	7867
+166.07744	4011
+167.05536	4300
+169.03456	3674
+173.13238	2633
+184.08829	6706
+192.98012	2529
+193.96837	54233
+194.9959	2409
+195.96542	39275
+196.97511	4054
+197.13187	2283
+207.03224	3611
+207.10199	3165
+208.03175	2517
+220.95566	2357	"Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O"
+225.04289	13755
+227.92934	4071
+228.93707	5130	"Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3"
+230.93425	12714
+230.9808	2425
+239.17924	2598
+256.93222	52443	"Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O"
+257.93555	8501
+258.92932	44747
+260.9263	32075	"Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2"
+262.92346	2084
+268.97861	2141
+282.05096	2501
+283.03036	2806
+284.92712	22368	"Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True"
+286.92426	21218
+288.92075	6964
+319.89587	68609	"Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"
+320.89963	19553
+321.89291	201528
+322.89581	15220
+323.88989	78287
+324.89316	4390
+325.88702	5397
+356.07016	17772
+400.98398	2025
+
+NAME: 2,4,4'-Trichlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1905.2
+PRECURSORMZ: 255.96072
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3
+INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 40
+74.01511	362321	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02294	807502	"Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+85.00729	127419	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01508	162282	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02295	136960	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.00346	162225
+93.01131	624346
+94.00983	177287
+98.01511	348515
+99.02292	371828	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+109.99179	509319
+110.99031	437917
+122.01505	173550
+123.02289	264199	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+124.03074	121914
+125.03858	164032	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+149.03853	339675	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04633	2123600
+151.05411	1159387	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.05743	136887
+160.00731	174886
+169.0647	381472
+179.06027	251090
+184.00728	147058
+185.01515	189170	"Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True"
+186.02295	7140482
+187.02626	968763
+188.01996	2351637
+189.0233	237938
+219.98402	467887
+220.99208	328157	"Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True"
+221.98102	380332
+222.98904	230166
+255.96072	10793160	"Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"
+256.96405	1401491
+257.9577	10422625
+258.96109	1264260
+259.95474	3346546
+260.95807	411088
+261.95181	365239
+
+NAME: 2,2',4,5,5'-Pentachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2135
+PRECURSORMZ: 323.88284
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 81
+73.00732	49115	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.04685	53340
+73.51125	59996
+74.01511	165272	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02298	48845	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+85.00733	94807	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01511	78988	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+91.49956	51376
+92.0035	259166
+92.5052	52327
+93.00208	85932
+96.98405	71619	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01518	260689
+99.02298	131533	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.9762	83899
+108.98404	404978	"Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.98254	309832
+110.98106	104312
+119.99942	47711	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
+121.00726	59211	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01511	204103
+123.02295	133375	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+126.97234	511145
+127.97086	576667
+128.4725	63082
+128.96938	164455
+131.9762	63983
+137.03868	49392	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+143.95284	77054
+144.45683	45391
+144.95134	157259
+145.45546	54036
+146.01509	188732
+147.02287	185153	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03073	179377
+149.03859	224942	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+157.99167	61544
+161.94116	68060
+162.93964	75797
+163.9382	67183
+181.99173	80837
+182.99957	204808	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+184.00738	1189237
+184.9966	49662
+185.01071	197139
+186.0044	413810
+187.00778	48114
+193.96841	54801
+205.92654	60721
+217.96851	416228
+218.97646	315808	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
+219.96552	305748
+220.97353	187740
+221.96256	73169
+236.98686	72373
+238.98399	48982
+246.9825	79209
+253.94518	3888313
+254.94844	421478
+255.94218	3700773
+256.9455	395366
+257.93924	1194810
+258.9426	90453
+259.93628	133179
+287.90637	54496
+288.91412	1152832	"Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True"
+289.91681	180443
+290.91113	1581260
+291.91388	164712
+292.9082	700410
+293.91098	62132
+294.90521	164324
+323.88284	2519352	"Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
+324.8862	253157
+325.87982	4484672
+326.88315	453855
+327.8768	2812167
+328.88016	331733
+329.87387	899687
+330.87717	113344
+331.87085	152004
+
+NAME: 2,3',4,4',5-Pentachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2262.5
+PRECURSORMZ: 323.88257
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 58
+74.01506	121761	"Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+85.00724	50108	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01505	74621	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+92.00343	189857
+93.00198	69927
+98.01509	182582
+99.02291	88572	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97611	56733
+108.98394	260170	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.98245	208258
+122.015	124258
+123.0228	88868	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+126.97224	372193
+127.47389	58260
+127.97074	327513
+128.96925	78844
+132.98389	52453	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+143.95276	68973
+144.9512	101142
+146.01497	87971
+147.0228	119807	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03061	117157
+149.03848	150431	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+162.93951	64638
+181.99155	57645
+182.99936	127651	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+184.00722	833968
+185.01054	166521
+186.00423	268578
+203.92932	79849
+205.92633	77316
+217.96829	343836
+218.97614	174083	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
+219.96532	244678
+220.97337	115430
+221.96231	54197
+236.98679	89669
+246.98233	69443
+253.94498	2202976
+254.94827	311280
+255.94197	1979242
+256.94528	280347
+257.93903	611890
+258.94235	83724
+259.93622	52433
+287.90594	47028
+289.90302	131453
+290.91144	53359
+291.91907	91471
+323.88257	2916298	"Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
+324.88596	383362
+325.87955	4664260
+326.88287	585781
+327.87649	2744785
+328.87982	371195
+329.87357	928666
+330.8768	124664
+331.87054	133304
+
+NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2356.3
+PRECURSORMZ: 357.84372
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 94
+73.04677	37322
+74.01508	72012	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97615	65446
+85.00729	78595	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01507	66445	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.49171	37211
+91.05424	37488
+91.49025	34765
+98.01511	172025
+107.97614	49246
+108.48	59586
+108.98397	318358	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.47859	71962
+109.98247	259236
+119.97612	55278
+120.98383	37309	"Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
+121.00719	64004	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01503	147119
+123.02286	50120	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+125.96446	166625
+126.96297	137117
+127.96152	53454
+131.97612	90947
+132.98392	99028	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+137.03859	34213	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+143.95274	477648
+144.45442	39984
+144.95125	623040
+144.98379	36440	"Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl"
+145.45291	63006
+145.94977	266997
+146.015	149023
+146.45143	35546
+146.94829	47659
+147.02281	93557	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03059	101898
+149.04475	43584
+156.98378	37056	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+157.99165	61243
+161.43738	36083
+161.93176	63881
+162.43587	58508
+170.99942	34702	"Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
+179.92001	102524
+180.91856	121919
+180.96053	40100	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
+181.91713	37788
+181.99161	246728
+182.9994	191896	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+183.98871	96091
+184.99641	39095
+203.92938	41978
+204.91838	34124	"Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4"
+215.95274	40255
+216.96054	91272	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.96837	1054255
+218.97166	204929
+219.96539	671639
+220.96874	80982
+221.96242	111605
+225.0428	37277
+227.92924	48760
+229.92635	43381
+237.89034	38952
+239.8875	62659
+251.92935	229459
+252.93759	212847
+253.92645	220901
+254.93457	204139
+256.93176	63527
+287.9061	2293216
+288.90939	308496
+289.90311	2906178
+290.90637	378323
+291.90015	1211029
+292.90338	182757
+293.89722	304835
+294.90036	38263
+322.87479	486244	"Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True"
+323.87903	84400
+324.87183	781733
+325.87616	58304
+326.86887	491506
+327.87302	57032
+328.86588	149591
+357.84372	1755078	"Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
+358.84705	227966
+359.84067	3308778
+360.84402	427879
+361.83768	2589457
+362.8411	338154
+363.83466	1091533
+364.83798	147240
+365.8316	254076
+
+NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2293.5
+PRECURSORMZ: 367.8283
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 118
+73.00729	49024	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.04681	57476
+73.5112	29476
+74.01509	67967	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97617	56218
+85.00727	64327	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.0151	55344	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.49173	44002
+90.99567	32472
+91.05427	27277
+91.49959	30919
+96.98402	30930	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01512	133004
+99.02289	39595	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97611	84343
+108.48003	50116
+108.98398	298489	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.48566	54479
+109.9825	215494
+110.98105	61171
+119.97614	49388
+120.98393	29741	"Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
+121.00719	51469	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01508	119989
+123.02285	49211	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+125.96448	145901
+126.96298	139985
+127.96149	45906
+131.97614	77638
+132.98392	81237	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97311	43869
+134.98088	36438
+137.03854	32557	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+143.95279	426571
+144.45441	46231
+144.95128	518072
+144.98401	28770	"Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl"
+145.45294	59909
+145.9498	375499
+146.01502	146001
+146.4514	27963
+146.94827	51493
+147.02286	155576	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03067	82838
+149.04477	38976
+155.97597	38072
+156.98386	37017	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+157.99165	46142
+160.93318	31362
+161.43715	39863
+161.9317	55568
+162.43587	60388
+162.93028	40911
+163.43442	39603
+168.98369	38898	"Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl"
+170.99942	33348	"Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
+178.92154	37180	"Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True"
+179.9201	61517
+180.91866	105500
+180.96054	47535	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
+181.91719	31389
+181.99167	171559
+182.99937	165339	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+183.98871	80929
+184.99661	45156
+191.95267	32998
+193.94952	25740
+201.01007	28268
+203.92946	46036
+204.91864	27706
+205.92651	44218
+215.9528	32365
+216.96065	79414	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.96841	914005
+218.97163	174850
+219.96542	573949
+220.96875	82699
+221.96249	94643
+225.04279	34534
+227.9294	34191
+229.92654	34162
+234.97116	27562
+237.8904	26616
+239.88756	32340
+251.92949	188559
+252.93764	185949
+253.9265	225013
+254.93463	178664
+255.92358	91846
+256.93185	63653
+270.94806	36967
+272.94516	26749
+280.94339	29758
+287.90616	1931071
+288.90942	262630
+289.90314	2492554
+290.90637	318058
+291.90021	1180105
+292.90341	148383
+293.89728	267800
+294.90008	29057
+322.87488	566478	"Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True"
+323.87881	99462
+324.87186	932705
+325.87595	121902
+326.8689	579577
+327.87176	72427
+328.86597	185670
+330.86307	28803
+357.84375	1294426	"Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
+358.84711	162895
+359.84073	2498988
+360.84415	310415
+361.83774	1928409
+362.8411	245951
+363.83472	820674
+364.83807	103641
+365.8316	195654
+
+NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2504.8
+PRECURSORMZ: 391.80481
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 122
+73.00728	35826	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.0468	39971
+74.01507	30362	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97613	42210
+85.00726	39218	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01507	36870	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+89.98776	40502
+90.49173	45364
+90.99559	27944
+91.05424	30969
+95.9761	22043
+97.00721	20897	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
+98.01511	61238
+106.94494	23188	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+107.47217	27740
+107.97608	102915
+108.47995	57727
+108.98386	33828	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.00729	67820	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+110.0151	58007
+117.9371	21693
+119.9761	44531
+119.99937	54729	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
+121.00717	34394	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01507	72476
+125.46052	34042
+125.96443	203426
+126.45897	55841
+126.96295	200972
+127.46461	34183
+127.96147	56168
+130.94495	26910	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
+131.9761	86933
+132.98379	60059	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97319	34141
+141.9371	26207
+142.94493	112323	"Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
+143.94345	129582
+143.976	29648
+144.94194	57527
+146.01498	170141
+147.02278	73125	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+155.97597	41708
+156.98387	30091	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+157.97296	26358
+160.93321	275102
+161.43491	39307
+161.93175	455646
+162.43341	49854
+162.93027	222075
+163.43188	35040
+163.92874	87935
+166.94495	27256	"Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2"
+167.9761	40242
+168.94196	23075
+178.41779	25465
+178.91216	42363
+179.41618	34941
+179.91072	44525
+179.97597	100996
+180.41473	45014
+180.98386	75325	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.99155	179822
+182.99496	33027
+191.95273	42602
+193.94974	25912
+195.9019	31066
+196.90054	74280
+197.89903	56754
+198.89754	38073
+203.92952	26883
+204.96051	26554	"Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
+206.9763	20614
+214.92139	24094	"Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3"
+215.95273	137657
+216.96066	114687	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.94974	119056
+218.95775	78085
+219.94693	30079
+237.8904	20626
+251.92937	726661
+252.93256	139554
+253.92639	717337
+254.92966	96889
+255.92346	195870
+256.92676	31453
+261.89026	21240
+263.88751	32346
+285.89047	103154
+286.89841	153754	"Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4"
+287.88745	151855
+288.89545	191413
+289.88464	85894
+290.89255	94385
+291.90131	37011
+321.86694	1209727
+322.87012	160656
+323.86392	1933824
+324.8671	247500
+325.86096	1138098
+326.8641	153575
+327.85797	360189
+328.86121	50951
+329.85492	25574
+356.83578	309802	"Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
+357.84088	47489
+358.83282	517099
+359.83777	90974
+360.82986	440087
+361.83398	69329
+362.82694	180250
+363.83026	22548
+364.82376	28817
+391.80481	803866	"Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"
+392.80817	104528
+393.80167	1690056
+394.80502	232676
+395.79871	1517478
+396.80212	216255
+397.79572	817244
+398.79916	119227
+399.79269	220494
+
+NAME: 2,2',5,5'-Tetrachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1967.4
+PRECURSORMZ: 289.92169
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 70
+72.98392	71693	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+73.0468	80242
+74.01507	336544	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	367713	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+85.00728	138714	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01507	161851	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.0229	93097	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.00343	567988
+92.50509	85530
+93.00199	198648
+96.98392	115879	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01507	404479
+99.02289	308638	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+106.51041	78043
+108.98396	201972	"Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99176	853173
+110.49343	97244
+110.99026	579734
+111.98881	85321
+122.01504	252879
+123.02286	360572	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+124.0307	133618
+126.97225	267640
+127.47623	73300
+127.97077	254758
+128.4747	72290
+128.96934	80746
+135.02289	83372	"Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
+144.96051	112378	"Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
+145.95906	116038
+146.01498	100325
+146.99942	129562	"Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
+147.02281	222398	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03059	135381
+149.03848	557144	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04626	1694279
+151.04958	235049
+158.99947	82437	"Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl"
+160.00728	74173
+169.96825	89886
+184.00725	795416
+185.01506	544444	"Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl"
+186.00429	337156
+187.01213	154308
+193.96826	82187
+203.02562	305147
+205.02272	95630
+213.02127	202593
+219.98395	7135788
+220.98724	927331
+221.98093	4612360
+222.98428	591045
+223.97798	763507
+224.98137	92759
+253.94502	129445
+254.95282	3046484	"Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True"
+255.95593	477836
+256.94983	2943332
+257.95288	384284
+258.94696	913976
+259.94989	106619
+260.94409	100056
+289.92169	4850866	"Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"
+290.92505	625450
+291.91867	6226534
+292.92203	807667
+293.91571	2993889
+294.91898	378662
+295.91266	648459
+296.91586	79360
+
+
+NAME: 2,3',4,6-Tetrachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1958
+PRECURSORMZ: 289.92172
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 61
+74.01507	168854	"Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02292	192552	"Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
+85.00725	77142	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01504	81705	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02292	61389	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.00343	345697
+93.00201	111447
+96.98399	67706	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01508	239063
+99.02291	155481	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+108.98396	127841	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.99177	414078
+110.99027	278224
+111.02286	62866	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
+121.02834	84986
+122.01504	148529
+123.02286	210108	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+124.03072	54174
+126.97225	181145
+127.47397	57521
+127.97076	165187
+128.9693	58802
+146.015	98418
+147.0228	89928	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+147.06548	86753
+148.03066	69753
+149.02322	1010868
+150.04628	971692
+151.04956	137323
+160.0072	56012
+177.09088	57300
+182.99928	55799	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+184.00726	527912
+185.01514	327636	"Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl"
+186.00426	222024
+187.01215	91797
+193.9682	60086
+203.02564	159382
+205.02277	57946
+205.08565	57595
+213.02129	110882
+218.97629	61407	"Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True"
+219.98398	3719134
+220.98724	579427
+221.98097	2286110
+222.98425	322337
+223.97798	390997
+253.94499	148375
+254.95299	329668	"Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True"
+255.94209	187557
+256.94998	349915
+257.9393	94393
+258.94702	103314
+289.92172	4329966	"Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"
+290.92511	612410
+291.9187	5407150
+292.92203	783945
+293.91571	2553950
+294.91888	377218
+295.91263	535235
+296.91598	73875
+
+NAME: 2,3',5',6-Tetrachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1964.7
+PRECURSORMZ: 289.92172
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 51
+74.01507	4419034	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	6029389	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+85.00727	2330167	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01507	2539083	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+92.00343	10022139
+93.00198	3206603
+98.01509	7002333
+99.02289	5541008	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+108.98393	1858136	"Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99176	9472445
+110.99026	7249389
+122.01502	2568782
+123.02285	6152980	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+126.97224	4695100
+127.47616	1590950
+127.97076	4936486
+128.47467	1699812
+144.9839	1557854	"Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl"
+146.01492	1600908
+146.99951	1744582	"Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
+147.0228	3618044	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03066	2657064
+149.03845	9980351	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04626	28800946
+151.04962	2782250
+169.96837	1575990
+184.00726	15267581
+185.01498	10438484	"Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl"
+186.0043	6247950
+187.01201	3361732
+203.02566	2998792
+219.98396	114490120
+220.98727	15845796
+221.98094	75084184
+222.98424	10050279
+223.97798	12443963
+224.98134	1557077
+253.94496	3163522
+254.9529	17607464	"Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True"
+255.94205	5443356
+256.94998	17173664
+257.95276	3018352
+258.94696	5393340
+289.92172	122066280	"Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"
+290.92508	15353658
+291.9187	154295952
+292.92203	20451212
+293.91568	61936836
+294.91894	9001801
+295.91263	11631765
+296.91598	1904012
+
+NAME: 2,2',3,4',5-Pentachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2134.2
+PRECURSORMZ: 323.88272
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 89
+73.00729	1413012	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.5112	828937
+74.0151	2308691	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	862082	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+83.97614	948542
+85.00729	1343116	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01511	1285818	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+91.49956	828504
+92.00346	4153861
+92.50514	619015
+93.00204	1172871
+96.98399	1005127	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01511	3613357
+99.02293	1828363	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97612	1159370
+108.98399	5734263	"Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.48568	742034
+109.98249	4221164
+110.981	1390199
+119.97619	789206
+120.98395	882507	"Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
+122.01507	3084588
+123.02289	2629704	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+124.03074	616613
+126.97229	8263970
+127.47397	1095289
+127.9708	8049811
+128.47246	890525
+128.96932	2529931
+131.97607	880075
+132.98396	1166189	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+134.01502	785739
+134.981	694237
+137.03859	789862	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+143.95277	1944843
+144.45679	667913
+144.95129	2619597
+145.45532	834756
+145.94984	1074221
+146.01508	3121011
+147.02284	2908670	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03067	2710110
+149.0385	3709466	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+157.99167	883768
+158.9995	623553	"Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl"
+162.93959	939836
+163.93811	645968
+181.99165	1207834
+182.99951	3261786	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+184.00729	18871096
+185.01062	3407926
+186.00435	6227024
+187.00768	727016
+193.96832	875071
+205.92641	584848
+217.96838	6022010
+218.9764	5208298	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
+219.96542	4627166
+220.97346	3082795
+221.96242	1099147
+222.97046	618837
+236.98692	1136109
+238.98372	682602
+246.98245	1204291
+248.97952	815047
+253.94508	57280164
+254.94836	7761293
+255.94206	55440044
+256.9454	7009622
+257.93912	17478932
+258.94244	2150148
+259.93622	2007112
+287.90591	785468
+288.914	23386100	"Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True"
+289.9169	3832980
+290.91101	29685224
+291.91394	4005193
+292.90805	14183492
+293.9111	1775306
+294.90497	2984590
+323.88272	35021692	"Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
+324.88605	4293714
+325.87967	55625832
+326.883	7154100
+327.87665	34696428
+328.87997	4499654
+329.87372	11441034
+330.87711	1418243
+331.87076	1811195
+
+NAME: 2,3,3',4,5-Pentachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2258.7
+PRECURSORMZ: 323.88266
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 58
+74.01507	1480924	"Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02294	969196	"Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
+85.00728	921775	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01508	788128	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+92.00344	3230023
+93.00199	968051
+98.01511	2377935
+99.0229	1229602	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97609	1234356
+108.98396	4200307	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.98248	3404975
+122.01504	2039627
+123.02287	1803384	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+126.97226	5951016
+127.97076	5522212
+128.47243	704096
+128.96927	1830038
+131.97609	1113315
+132.9839	900849	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+143.95276	2042551
+144.95128	2883706
+145.94977	1107744
+146.01503	2175366
+147.0228	1674502	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03064	1605556
+149.0385	3296970	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+182.99945	2475054	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+184.00726	15100134
+184.99654	711499
+185.0106	2250271
+186.00429	4730404
+193.9682	768854
+217.96837	5214658
+218.97638	3481540	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
+219.96535	4231638
+220.9735	2006493
+236.98671	956661
+246.98244	932084
+253.94501	38403068
+254.9483	5545256
+255.94203	36823152
+256.94534	3474397
+257.93909	11322146
+258.94244	1595360
+259.93619	1010009
+287.9061	1353893
+288.91422	1334546
+289.90314	1845523
+290.91119	1870134
+323.88266	43504888	"Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
+324.88602	3190552
+325.87961	69130656
+326.88296	5999174
+327.87656	43809764
+328.87994	5217890
+329.87363	13903349
+330.87698	1536312
+331.87064	2172725
+
+NAME: 3,3',4,5,5'-Pentachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2316.2
+PRECURSORMZ: 323.88278
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 59
+73.00732	876875	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+74.01511	2011304	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97617	860068
+85.00729	1040532	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.0151	1022134	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+92.00346	3116206
+93.00201	1008347
+98.01513	2732094
+99.02295	1703694	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97613	934995
+108.98399	4744768	"Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.9825	3377600
+110.98101	1075884
+122.0151	1821010
+123.02293	1686068	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+126.9723	6111749
+127.47396	862206
+127.97081	5795984
+128.96933	1829834
+132.98396	949485	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+143.95281	1700985
+144.95132	2217990
+145.94981	882647
+146.01504	1415864
+147.02287	1890160	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03068	1831282
+149.03856	2685573	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+162.93965	883833
+181.99164	899784
+182.99953	2628383	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+184.00734	13264301
+185.01067	2448793
+186.00436	4226800
+217.96843	5755302
+218.97649	3884486	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
+219.96545	4241614
+220.97359	2342590
+221.96252	1004010
+236.98683	1022114
+246.98244	1003759
+253.9451	34761116
+254.94846	4932495
+255.94211	33294622
+256.94546	4374900
+257.93915	10524256
+258.9426	1364412
+259.93628	1144513
+287.90622	1272897
+289.9032	1959947
+291.90027	1307598
+323.88278	47302104	"Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"
+324.88611	6032019
+325.87973	75422216
+326.88306	9608936
+327.87665	47349400
+328.88004	6017132
+329.87369	15151001
+330.87704	1884597
+331.87082	2327663
+
+NAME: 2,3',4,4',5',6-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2305.4
+PRECURSORMZ: 357.84381
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 92
+73.0073	1335048	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.51123	663367
+74.01509	1204484	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97615	998969
+85.0073	968546	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01511	936857	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.49174	938040
+90.99562	645830
+96.98392	624273	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01512	2406776
+99.0229	635152	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97614	1442993
+108.48004	1052114
+108.98399	4852882	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.48563	1050958
+109.9825	3702698
+110.98102	955794
+119.99947	774392	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
+121.0073	840742	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01508	2094049
+123.02284	876160	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+125.96446	2576642
+126.96302	2626334
+127.96146	787590
+131.97607	1444228
+132.98396	1355399	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97305	811757
+134.98096	660191
+143.95281	6949772
+144.45444	783555
+144.95129	8602262
+145.45294	1003153
+145.94981	6544343
+146.015	2706630
+146.94833	1072226
+147.02284	3247631	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03064	1428140
+157.99167	880584
+161.43727	1004084
+161.93185	812571
+162.43571	1630895
+162.93036	647704
+163.43433	1031423
+168.96046	708801	"Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2"
+179.9201	936038
+180.91864	1703436
+180.98376	924600	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.99162	3164480
+182.9994	3298858	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+183.98872	1449937
+184.99651	991955
+203.92941	801798
+205.92648	847739
+215.9528	576653
+216.96071	1801653	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.96841	15290175
+218.95776	1132590
+218.97171	3016501
+219.96544	9521972
+220.96875	1373041
+221.96251	1576848
+227.92937	662560
+229.92647	597331
+251.92946	3722046
+252.93759	3722838	"Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3"
+253.92647	4167814
+254.9346	3586176
+255.92349	1614014
+256.9317	1169147
+287.90616	31820882
+288.90948	4399560
+289.90314	40485136
+290.90652	5437886
+291.90018	19605134
+292.9035	2509861
+293.89728	4191456
+322.87485	2923034	"Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True"
+323.86426	1060358
+324.87192	4496002
+325.88031	1103428
+326.86893	2946534
+328.86588	924025
+357.84381	29869508	"Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"
+358.84717	3866049
+359.84076	57028544
+360.84412	7236262
+361.83771	44783812
+362.84116	5676280
+363.83475	18634246
+364.83789	2427742
+365.8316	4302496
+366.83496	572278
+
+NAME: 2,3,3',4,5,6-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2357.8
+PRECURSORMZ: 357.84369
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 104
+73.00728	251454	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+74.01508	366070	"Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02293	367961	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
+83.97616	294491
+85.00725	418892	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+91.49953	283128
+97.00732	392521	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
+98.01509	281507
+99.0229	311640	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97608	369111
+108.98394	2181578	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.48558	387763
+109.98245	1440639
+117.93705	337337
+119.9761	662423
+121.00717	360073	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01502	771255
+125.96442	1266073
+126.4661	469269
+126.96294	1219177
+127.46696	284794
+127.96144	370956
+130.94495	291081	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
+131.97609	1442170
+132.98392	280461	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97316	427863
+137.03851	291538	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+140.90581	244690	"Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
+141.93709	752446
+142.94496	411002	"Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2"
+143.95274	3565736
+144.45436	410113
+144.95126	3051477
+145.4529	489107
+145.94975	2040617
+146.01498	660408
+146.94827	302051
+147.02278	1216762	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03061	1193733
+155.976	686115
+156.98384	241009	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+160.9332	479063
+161.43729	318829
+161.93172	885015
+162.43593	434564
+162.93028	514086
+163.43434	281251
+165.937	240996
+166.94475	296857	"Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2"
+178.92156	572332	"Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3"
+179.92006	424405
+180.91855	279969
+181.99159	636678
+182.9994	1461336	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+183.98869	498377
+184.99644	448225
+193.96831	312512
+201.91365	313873
+216.96062	658632	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.96834	8389829
+218.95766	336845
+218.97162	1529098
+219.96535	5302854
+220.96874	812624
+221.96239	939484
+225.91354	407466
+227.91072	344461
+238.87964	396996	"Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5"
+250.87978	263145	"Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5"
+251.92937	1710636
+252.93752	1529643
+253.92641	1861917
+254.93452	1343625
+255.92345	771049
+256.93155	451566
+263.8877	253133
+273.84851	239282
+286.89822	293085	"Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True"
+287.90607	15321887
+288.90939	2391700
+289.90305	19137548
+290.9064	2805571
+291.90012	8967636
+292.90341	1243676
+293.89719	1968694
+294.90045	260167
+321.86688	456940
+322.87491	830664	"Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True"
+323.86408	1063280
+324.87186	1337288
+325.87997	909981
+326.8689	909766
+327.87738	399537
+328.86572	300288
+357.84369	12992713	"Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
+358.84708	1856743
+359.84064	23564186
+360.84399	3399987
+361.83758	18467184
+362.841	2580178
+363.8346	7369355
+364.83792	1125528
+365.83151	1612944
+366.83478	258171
+
+NAME: 2,3,3',4',5',6-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2356.1
+PRECURSORMZ: 357.84381
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 97
+73.00728	2001439	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.5112	888113
+74.0151	1842665	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97616	1526535
+85.00728	1628015	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01511	1366227	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.49174	1248544
+90.99564	830658
+91.49023	894521
+97.00726	917867	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
+98.01511	3617165
+99.02293	870585	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.9761	2254180
+108.48005	1358138
+108.984	7655590	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.4786	1433628
+109.98252	5312850
+110.981	1364056
+119.97611	1175901
+121.00717	1206170	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01506	3341147
+123.0229	1207866	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+125.96448	4264626
+126.963	3894158
+127.96148	1312804
+131.97615	2122677
+132.98395	2094210	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97311	1194141
+134.981	1058660
+143.95281	9675491
+144.45444	1069360
+144.95131	12390048
+145.45296	1478164
+145.9498	9017158
+146.01502	3783948
+146.94832	1226440
+147.02284	4203972	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03068	2326924
+155.97601	847179
+156.98384	888677	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+157.99176	1209532
+160.9332	1034838
+161.43747	884724
+161.93181	1728172
+162.4357	1288316
+162.93034	1094655
+163.43446	823267
+168.9418	1008663
+178.92152	917980	"Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True"
+179.92004	2443621
+180.91858	3005291
+180.96042	1552710	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
+181.9171	899890
+181.99164	4571687
+182.9994	5260609	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+183.98871	1973912
+184.99644	1452372
+204.96062	874804	"Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
+205.92647	841973
+215.95279	1051354
+216.96068	2733484	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.9684	22377460
+218.95779	1576934
+218.97174	4294898
+219.96542	14193202
+220.96875	2031920
+221.96251	2304943
+227.92946	916763
+229.9265	891234
+251.92946	5269947
+252.93761	5308805	"Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3"
+253.92647	5806923
+254.93456	5061928
+255.92364	2290014
+256.93173	1722982
+287.90616	45088884
+288.90945	6196442
+289.90314	59052752
+290.90646	7574166
+291.90018	28169676
+292.90353	3448884
+293.89725	5903061
+322.87488	3360516	"Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True"
+323.86414	1393039
+324.87201	5498215
+325.88	1072410
+326.86902	3467760
+328.86612	1026676
+357.84381	42607844	"Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"
+358.84717	5473458
+359.84076	82236640
+360.84412	9960571
+361.83771	65406020
+362.8411	8307757
+363.83472	27444266
+364.83804	3473612
+365.83157	6450292
+
+NAME: 2,3,3',4',5,6-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2360.8
+PRECURSORMZ: 357.84372
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 64
+73.00726	154588	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.51115	91322
+74.01509	134361	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97617	98881
+85.00727	170146	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01511	102755	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.49174	89333
+98.01509	225434
+107.9761	167810
+108.98396	759054	"Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.47864	122336
+109.98246	518143
+110.98093	103489
+122.01506	144111
+125.96446	384918
+126.96297	218407
+127.9615	97388
+132.98395	173538	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97313	114920
+134.98091	80850
+143.95276	815390
+144.95126	946592
+145.45296	135219
+145.94977	711756
+146.01497	302571
+146.94824	145203
+147.02278	427874	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03062	155194
+155.976	94804
+156.98393	95909	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+161.93175	198254
+179.92004	163013
+180.91862	247130
+180.98372	123165	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.99158	243818
+182.9994	485271	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+215.95264	95630
+216.96062	199742	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.96837	1874667
+219.96538	1460507
+221.96242	234049
+227.92929	97301
+251.9294	481983
+252.93759	283269
+253.92644	248543
+254.93457	392285
+255.9236	147868
+256.93167	91341
+287.9061	4360092
+289.90308	5085083
+291.90015	2231100
+292.90344	100469
+293.89719	614535
+324.87192	131577
+326.86899	86336
+357.84372	3741015	"Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
+358.84705	137305
+359.8407	7998616
+360.84406	219766
+361.83765	6181728
+362.84106	418871
+363.83469	2647986
+364.83792	132998
+365.8316	613472
+
+NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2504.6
+PRECURSORMZ: 391.8049
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 111
+73.00729	686542	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+83.97612	850771
+85.00726	799356	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01504	566243	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+89.98778	744837
+90.49172	869000
+90.99555	556373
+95.9761	396846
+97.00728	396039	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
+98.01509	1184580
+107.4722	377646
+107.97611	1843994
+108.48001	947860
+108.98396	967585	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.00729	1650626	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+109.47855	465996
+109.97317	377732
+119.97607	965078
+121.0073	645557	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01503	1032812
+125.4605	481384
+125.96442	2729466
+126.45908	832848
+126.96295	3234580
+127.46458	577505
+127.96147	1035292
+130.94495	446993	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
+131.97609	1901284
+132.98389	810102	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.9731	832827
+142.94493	2009310	"Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True"
+143.94344	3052032
+143.97606	912445
+144.94199	1849272
+145.00717	602062	"Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H"
+146.01498	2816083
+147.02275	992037	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+155.97592	643607
+156.98392	515365	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+160.93323	4261446
+161.43488	527440
+161.93172	5616810
+162.93024	4427104
+163.43192	385800
+163.92874	1136300
+166.9449	477973	"Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2"
+167.97598	532801
+168.94173	491041
+177.9138	520576
+178.91214	776584
+179.41621	717685
+179.91071	748976
+179.97597	1560750
+180.41482	687004
+180.90932	467136
+180.98372	739782	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.99158	2960392
+182.99484	582080
+183.98863	664792
+191.95254	463413
+195.90207	515974
+196.90053	1237884
+197.89908	1155779
+198.89745	626518
+215.9527	2484207
+216.96065	2488143	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.94972	1323736
+218.95773	1026709
+219.94688	524760
+227.9294	381561
+250.92168	860071	"Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3"
+251.92937	11578834
+252.93257	1989226
+253.92639	11297232
+254.92964	1216110
+255.92346	3549350
+256.92673	384236
+257.9205	422028
+263.88754	408944
+285.89041	1803433
+286.89853	2707007	"Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4"
+287.88751	2580656
+288.89554	3512341
+289.88452	658130
+290.89258	1751022
+291.88159	554055
+292.8895	424499
+321.86694	17859912
+322.87021	1279525
+323.86392	30706872
+324.86725	930191
+325.86093	19753512
+326.8642	1665235
+327.858	6149699
+329.8551	1037769
+356.83582	1109290	"Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
+357.84363	755315
+358.83286	2486036
+360.83002	2171418
+361.83694	707133
+362.82703	994409
+391.8049	14021705	"Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"
+392.80823	2225136
+393.8017	37165104
+395.79868	35567436
+396.80209	2538994
+397.79565	18712486
+398.79907	1073375
+399.79269	5893396
+400.79611	756458
+401.78964	1083357
+
+
+NAME: cis-Prallethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2097
+PRECURSORMZ: 286.00912
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H24O3
+INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 55
+73.0468	3485
+76.03073	1644	"Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False"
+77.03854	32650	"Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
+78.0464	7447	"Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False"
+78.91778	2961
+79.05421	56670	"Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True"
+80.05754	4737
+80.91573	2058
+81.06987	117038	"Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07319	7959
+91.05422	23102	"Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True"
+92.06198	2986	"Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False"
+93.06988	14246	"Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True"
+94.04131	2323	"Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08552	28791	"Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True"
+102.04638	1524	"Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False"
+103.05421	25609	"Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True"
+104.06206	3414	"Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False"
+105.06987	34198	"Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True"
+106.07764	5773	"Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False"
+107.08547	6811	"Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True"
+108.09332	1405	"Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False"
+109.1012	2065	"Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+115.05417	4875	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.08539	3852	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.10109	9429	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11674	131100	"Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12013	13878
+125.0961	2212	"Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True"
+128.06197	3102	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+131.08553	2737	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.05704	3447	"Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False"
+133.06474	6882	"Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True"
+134.07254	7743	"Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False"
+135.08041	1973	"Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True"
+141.06972	2602	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+147.06545	2056
+151.024	3887
+152.06171	2474
+153.0033	2716
+153.09091	9960	"Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"
+155.08537	1426
+168.11444	4821
+183.08006	1611	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+192.98	1683
+193.04964	3039
+208.03142	1634
+209.01143	4096
+221.08415	2379
+265.01968	1850
+281.05096	1431
+361.02612	1588
+401.05399	2560
+415.10605	1637
+549.16034	1658
+
+NAME: trans-Prallethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2102.2
+PRECURSORMZ: 299.06155
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H24O3
+INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 64
+77.03857	29518	"Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
+78.04642	7631	"Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False"
+78.91779	1802
+79.05423	56765	"Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True"
+81.06989	100583	"Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07321	7537
+83.08548	2844	"Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
+89.03858	1418	"Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True"
+91.05425	21011	"Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True"
+92.06204	1650	"Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False"
+93.06992	10489	"Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True"
+93.94123	1736
+95.08554	30522	"Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True"
+96.0933	1893	"Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False"
+103.05423	21984	"Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True"
+104.06204	3310	"Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False"
+105.0699	26431	"Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True"
+106.07321	5806
+107.0855	5804	"Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True"
+108.09332	1848	"Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False"
+109.10122	5441	"Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+115.05421	1417	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+118.07763	1419
+119.08559	2463	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.10115	10034	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11678	115400	"Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12021	14638
+125.05972	2925	"Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True"
+125.13243	1409	"Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True"
+128.06198	1960	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06984	1221	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08556	1872	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.05708	3865	"Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False"
+133.01358	1281
+133.06479	7864	"Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True"
+134.07256	7547	"Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False"
+135.1167	1294	"Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+138.98785	1304
+145.06476	1588	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+149.04478	2719
+150.04439	1243
+151.02402	1378
+151.04156	1492
+153.09096	6850	"Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"
+154.09404	1629
+155.08533	1206
+167.05531	1414
+168.11443	4174
+173.94962	1526
+194.99611	1534
+211.06036	3222
+221.08429	2537
+227.02205	2978
+229.00137	1221
+239.09489	2157
+281.05093	2444
+283.0304	7340
+295.10284	1200
+299.06155	2721
+327.03543	2045
+341.0874	3375
+360.02823	1600
+387.00201	1986
+490.1243	1179
+
+NAME: cis-Resmethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2394.5
+PRECURSORMZ: 338.18805
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H26O3
+INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 74
+70.07769	3510	"Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False"
+71.08552	21197	"Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True"
+73.04678	4767
+77.03856	8628	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04642	5465	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05422	23285	"Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.06203	1944	"Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False"
+80.91578	1887
+81.06989	96153	"Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.0732	7502
+83.0855	23717	"Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.09337	2735	"Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False"
+85.10119	24189	"Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True"
+86.10468	2479
+89.03863	2639	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05424	36454	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.06204	4145	"Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
+93.06994	8173	"Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True"
+95.08553	26969	"Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.0934	2220	"Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False"
+97.10121	4761	"Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
+99.11684	4921	"Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True"
+102.0464	3306	"Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False"
+103.05421	3584	"Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True"
+105.06991	6015	"Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True"
+107.0855	7005	"Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
+109.10118	7318	"Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+110.10897	6989
+111.11683	5002	"Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True"
+113.13242	3659	"Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True"
+115.05422	47963	"Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True"
+116.05765	8746
+117.06983	8991	"Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True"
+118.07777	2249
+121.06471	8312	"Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True"
+123.11678	83964	"Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12018	9484
+125.13243	2098	"Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True"
+127.05419	4706	"Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True"
+127.14809	2727	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
+128.06203	177502	"Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False"
+129.06982	31044	"Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True"
+130.07781	2865
+139.05428	4981	"Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True"
+141.06978	38413	"Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True"
+142.07774	12383
+143.08548	134305	"Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True"
+144.08881	15731
+145.0648	6924	"Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
+146.07256	2016	"Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False"
+151.02396	2692
+152.06186	2647
+153.06976	4249	"Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True"
+155.06021	13523
+157.06473	5177	"Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True"
+165.06975	1897	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07332	3661
+170.07254	5459
+171.08034	39488	"Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"
+172.08814	23004
+184.0881	2283
+191.00064	5279
+207.03218	3478
+210.01092	2131
+223.06355	3839
+239.09477	5068
+268.97839	1807
+279.17487	3177	"Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"
+281.05112	4049
+285.0094	2923
+285.07959	2107
+299.06152	4915
+355.06982	4485
+359.02862	3360
+
+NAME: trans-Resmethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2407.6
+PRECURSORMZ: 326.96612
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H26O3
+INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 59
+76.03077	6235	"Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.0386	12240	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04644	15050	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05426	82590	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.05761	11321
+81.06992	335579	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07323	21731
+83.04916	29385	"Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True"
+89.03862	15634	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05428	124019	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.06211	14026	"Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
+93.06996	23327	"Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True"
+94.04138	10329	"Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08557	69865	"Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+102.04643	12473	"Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False"
+103.05426	8861	"Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True"
+104.06209	7170	"Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False"
+105.06993	16792	"Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True"
+107.08557	19992	"Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
+109.10123	7041	"Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+110.10907	13938
+115.05426	157655	"Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True"
+116.05762	25247
+117.06988	27691	"Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True"
+119.08554	11783	"Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True"
+121.06481	8628	"Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True"
+121.10121	29752	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11682	327467	"Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12019	31329
+126.0463	7522
+127.05415	17997	"Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True"
+128.06206	570465	"Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False"
+129.06545	101824
+139.05429	12926	"Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True"
+141.06987	120877	"Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True"
+142.07777	39941
+143.08553	382121	"Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True"
+144.08888	54648
+145.06479	32280	"Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
+146.07268	5936	"Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False"
+147.06563	14518
+147.08026	8246	"Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True"
+149.04482	6220
+151.11166	5992	"Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True"
+152.062	14102
+153.06979	5850	"Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True"
+155.06035	34942
+157.06483	17003	"Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True"
+161.05974	5743	"Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True"
+166.09874	14167	"Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False"
+170.07251	10417
+171.08035	112530	"Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"
+172.08826	62862
+203.14313	10474	"Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O"
+207.03226	8127
+239.09486	13133
+279.17438	14067	"Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O"
+285.00973	6077
+323.16406	7549	"Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"
+
+NAME: cis-Tetramethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2448.8
+PRECURSORMZ: 327.03519
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25NO4
+INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 41
+70.07772	3204	"Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False"
+77.03857	16516	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.91779	3265
+79.05423	3114	"Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True"
+80.06206	11895	"Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False"
+80.91577	6056
+82.07771	7123	"Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False"
+83.08552	6697	"Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True"
+91.05425	15744	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06992	14017	"Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
+93.94128	3024
+95.08553	9494	"Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+105.06993	12040	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.04131	2863	"Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False"
+107.04915	18566	"Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05692	11930	"Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False"
+109.10126	5001	"Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+121.06472	7453	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.1168	10641	"Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+128.06204	3733	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+135.04404	32272	"Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True"
+153.06984	2976	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.08527	4164	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+164.07051	278034	"Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"
+165.07387	29044
+167.05531	3470
+183.08028	15423	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+211.00819	4021
+211.06033	5791
+225.04283	13760
+225.11238	4767	"Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4"
+226.04178	4429
+227.0221	5511
+229.00142	4649
+239.09482	2864
+265.01965	3277
+266.99908	6288
+281.05106	3075
+282.05084	3896	"Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"
+359.02835	3395
+360.02795	3051
+
+NAME: trans-Tetramethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2468
+PRECURSORMZ: 327.03525
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25NO4
+INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+77.0386	85960	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05426	185780	"Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True"
+80.06209	39322	"Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False"
+81.06992	238572	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07327	18511
+91.05428	70720	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06995	81922	"Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
+94.04137	19517	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08556	74522	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+105.06994	26822	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04917	218032	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05698	47704	"Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False"
+120.0808	17837	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.10122	38092	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11681	214163	"Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12022	18323
+135.04407	149140	"Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True"
+136.0394	27262	"Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True"
+164.07054	1199881	"Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"
+165.07394	163046
+167.0855	14565	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+182.10455	14693
+
+NAME: Bifenthrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2464.2
+PRECURSORMZ: 355.06982
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22ClF3O2
+INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N
+INCHI: 
+SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+77.03857	56682	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05428	100368	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True"
+115.05423	122107	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+127.03537	55190	"Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
+139.05417	57087	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.05103	322726	"Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
+152.062	292204
+153.06981	394468	"Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True"
+154.07318	73353
+164.062	117682
+165.06984	3238298	"Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True"
+166.07752	3989494	"Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False"
+167.08099	657728
+168.08434	59478
+176.06198	72465	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+178.07765	460872	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08542	552822	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.0932	388519
+181.10103	5209914	"Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"
+182.10442	725352
+183.10777	59089
+
+NAME: Fenpropathrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2481.2
+PRECURSORMZ: 349.16678
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H23NO3
+INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 69
+75.02606	21733
+76.03074	29588	"Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03857	105064	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04642	27807	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05424	69907	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+81.06988	63172	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.04913	171589	"Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True"
+84.09336	60414	"Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
+88.03075	28879	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03857	32140	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05426	46676	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06992	20062	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04134	21484	"Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08555	196618	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.1012	651080	"Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True"
+98.10455	46424
+103.04164	30056	"Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N"
+109.06481	20103	"Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
+114.03384	84286	"Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05422	147127	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04945	105405	"Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+123.0804	87746	"Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O"
+125.09609	349595	"Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True"
+126.0994	27717
+127.05423	26839	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+139.0542	55523	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.04935	33649	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.06982	234500	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07312	31073
+151.02402	50197
+152.06195	372541
+153.06973	218476	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07329	44228
+155.0603	40137
+165.06982	21401	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.05533	74360
+168.05702	57491
+169.06464	131102	"Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+170.06793	20079
+177.0573	21624	"Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
+178.06494	48570	"Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
+179.06027	46954
+180.08066	340758	"Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06464	1984242	"Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06801	282913
+183.08025	39950	"Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+190.06497	31057	"Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3"
+197.05971	37224	"Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06734	23097	"Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+206.05997	122488	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03224	40348
+207.06775	61437
+208.07568	119643	"Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
+209.08347	322968
+210.06744	257220	"Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False"
+211.06042	41834
+219.0679	42983
+225.04282	93236
+227.02205	36968
+239.09485	76553
+247.09908	23685
+265.0733	507390
+266.07654	85455
+290.15393	29532	"Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO"
+299.06155	100278
+304.16953	40606	"Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO"
+334.14356	86672	"Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True"
+349.16678	32043	"Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"
+359.02826	32863
+
+NAME: cis-Phenothrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2517.1
+PRECURSORMZ: 344.97644
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H26O3
+INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 62
+71.08557	2068	"Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True"
+73.04684	3255
+74.01511	2771	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+77.03858	17028	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04645	6383	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05424	34612	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.06201	2646	"Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False"
+81.06992	139601	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07329	10900
+83.08548	4451	"Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
+85.10121	3210	"Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True"
+89.03856	20323	"Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04649	3300	"Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
+91.05427	21053	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+93.06995	12634	"Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True"
+94.04136	2226	"Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08556	28649	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+97.10124	3940	"Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
+105.06994	10218	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08556	8615	"Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
+109.10121	5332	"Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+115.05421	24369	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.062	4087	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06989	2007	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+121.06476	16522	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.1168	159763	"Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12017	20311
+127.05409	2537	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06204	13877	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06984	9809	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08556	2872	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+139.05412	6769	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06985	13690	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07776	3222
+145.06485	3199	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+147.06561	2715
+152.06195	14319
+153.06979	47488	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07768	19145
+155.08546	29344	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.08885	7023
+164.06192	2460
+165.06982	39600	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07314	7208
+168.05693	45313
+169.06473	11368	"Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+181.06467	22646	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.07252	15465	"Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
+183.08037	191193	"Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.08824	50440
+185.09148	5285
+191.00078	2084
+193.04996	3269
+197.05969	2005	"Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2"
+207.03229	4256
+226.04187	8326
+235.11165	2640	"Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"
+252.07819	2175
+266.99912	2135
+281.05112	2430
+299.06162	2428
+355.0697	6142
+
+NAME: trans-Phenothrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2532.4
+PRECURSORMZ: 344.97592
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H26O3
+INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 55
+73.04681	13420
+77.03858	52518	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04643	28011	"Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05424	189951	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.05762	13406
+81.0699	671296	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07324	50495
+89.03859	85456	"Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04642	15755	"Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
+91.05425	99517	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+92.06212	10222	"Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False"
+93.06994	30829	"Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True"
+95.08554	142619	"Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+97.10126	8682	"Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
+103.05421	10791	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06992	48131	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08554	43491	"Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
+109.1012	17047	"Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+115.05424	89082	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.05759	19074
+121.10118	71248	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+122.10449	9420
+123.1168	858460	"Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12022	93773
+127.05424	11767	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06203	76050	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06982	53668	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+139.05417	29552	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06985	61809	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07764	15454
+145.06483	15527	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+149.04478	19722
+152.06195	54945
+153.06978	212194	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07761	86475
+155.08539	129738	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.09328	29425
+157.10109	10623	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+164.06201	17449
+165.06981	177375	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07312	30136
+168.0569	209911
+169.06468	60402	"Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+181.06467	122415	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.0726	53973	"Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
+183.08034	808940	"Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.08366	223484
+185.09157	14542
+193.07591	14464
+197.05942	16694	"Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2"
+198.06747	8806	"Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+209.01154	9507
+225.04285	10057
+227.02208	10678
+252.07805	12081
+
+NAME: cis-Cyphenothrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2652.8
+PRECURSORMZ: 375.18237
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H25NO3
+INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 69
+76.0308	4979	"Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03858	42402	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04642	8623	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05424	98211	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.0576	11842
+81.0699	373502	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07323	20638
+83.04915	9802	"Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True"
+88.03082	3963	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03857	5668	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05426	45265	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06207	4737	"Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False"
+93.06992	40490	"Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
+94.04136	6308	"Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08556	86727	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.08891	8937
+97.06485	11502	"Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+97.10121	13769	"Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
+103.05417	4774	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06989	23485	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08554	19232	"Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
+109.10122	12700	"Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+111.04412	4320	"Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True"
+114.03388	14935	"Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05422	30482	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04941	10578	"Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+119.08559	5121	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.10117	99111	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+122.10449	10491
+123.11679	378371	"Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12021	39539
+126.04621	3840
+139.05421	13615	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.11174	22582	"Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True"
+140.04938	5227	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.06981	30149	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07314	6038
+149.09592	5489	"Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O"
+151.02406	13523
+152.06197	84833
+153.06972	47916	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07307	9579
+155.06023	7438
+155.0854	7302	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+165.06978	4995	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.05531	23188
+167.10655	23884	"Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True"
+168.05695	20042
+169.0647	25870	"Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+170.06805	3908
+177.05734	4641	"Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
+178.07764	9313	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.0603	5629
+180.08072	42508	"Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06468	253709	"Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06807	37325
+190.06493	6970	"Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3"
+197.05975	11441	"Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06735	4936	"Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+206.06003	26244	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03218	16884
+207.06807	15919
+208.03154	8365
+209.08353	41255
+210.08673	6747
+211.0605	5062
+226.04187	4267
+252.07782	10732	"Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"
+299.06155	4258
+
+NAME: trans-Cyphenothrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2656.7
+PRECURSORMZ: 365.31995
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H25NO3
+INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 64
+75.02611	4378
+77.03859	35509	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04643	4554	"Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05425	78019	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.05759	7270
+81.06992	305071	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07324	21961
+83.08556	8374	"Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
+87.04401	3452	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+88.03074	5432	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+91.05428	38140	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06995	32349	"Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
+94.04137	4757	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08556	70935	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.08889	3834
+97.1012	10088	"Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
+103.0542	5766	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06992	18854	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08553	14383	"Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
+109.10126	8980	"Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+114.0338	14910	"Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05424	25587	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04938	10372	"Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+119.0855	5175	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06481	4597	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+121.10118	81102	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+122.10458	8481
+123.11681	320912	"Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12022	32617
+127.05429	3815	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+139.05426	10204	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.11171	20968	"Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True"
+140.04938	5273	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.06984	25699	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+149.04482	6578
+149.09604	4960	"Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O"
+151.02403	9407
+152.06198	71352
+153.06979	33407	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07314	6561
+155.08548	6155	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+167.05533	20198
+167.10664	16279	"Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True"
+168.05704	14904
+169.06467	21256	"Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+178.0649	6974	"Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
+179.08545	8206	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.08069	34821	"Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06468	207550	"Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06816	29384
+183.08026	5955	"Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+190.06496	5926	"Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3"
+197.05975	7559	"Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06731	3217	"Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+206.05997	20629	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.0323	12998
+207.10205	11773	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+208.03143	7608
+209.08356	33809
+210.08681	4434
+223.06329	3229
+228.02113	3623
+252.07788	8357	"Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"
+355.06982	6181
+
+NAME: Flucythrinate_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2833.7
+PRECURSORMZ: 451.1593
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C26H23F2NO4
+INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 73
+77.03861	47578	"Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04647	12606	"Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
+79.05428	17752	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
+89.03862	21908	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04646	22093	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05431	44702	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+94.0414	14884	"Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04922	24032	"Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+103.05429	10637	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06999	17936	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.04141	8249	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
+107.0492	208568	"Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.0525	24633
+114.03388	15984	"Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05429	52515	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04954	20987	"Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+117.06991	17562	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08565	9800	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06486	18386	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.04408	11835	"Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2"
+127.03095	33413
+128.06209	7807	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06988	13217	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08559	13625	"Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+132.04445	9814	"Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True"
+133.06486	25170	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+134.07266	8643	"Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O"
+139.0542	13285	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06993	43487	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07774	9875
+145.06477	7872	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+149.04489	16185
+151.02416	15217
+152.06204	84996
+153.06985	50974	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07765	14273
+155.06035	11997
+156.03812	24124
+157.04596	741528	"Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True"
+158.04932	68372
+163.00771	22953
+165.00484	11601
+167.05547	9069
+168.05705	23979
+169.06476	25196	"Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+171.06155	59081	"Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O"
+173.04094	41608	"Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2"
+178.06508	14396	"Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3"
+180.08073	59033	"Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06477	339918	"Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06821	48509
+183.08055	14893	"Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.03307	141135
+185.03645	13253
+190.06508	8658
+197.05983	29711	"Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06772	12695	"Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+199.0929	314386	"Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"
+200.09628	40481
+201.03586	19271	"Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True"
+202.0388	8323
+206.06018	26498	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03235	15731
+207.06795	15243	"Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False"
+208.07593	20273	"Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
+209.01166	71986
+209.08366	64899	"Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+210.08688	10189
+210.99083	7675
+225.04298	244372
+225.07846	244219
+226.04186	47316
+451.1593	18375	"Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"
+
+NAME: Flucythrinate_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2862.3
+PRECURSORMZ: 451.15881
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C26H23F2NO4
+INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 61
+75.02608	9835	"Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO"
+78.04642	11877	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
+90.04644	11871	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+92.06208	7175	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+95.04919	16920	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08556	19345	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+103.05427	8719	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06992	6626	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04916	145936	"Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05249	18718
+114.03386	12011	"Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05424	36857	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06983	10023	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08559	7378	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06478	13114	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+128.06198	6557	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+133.06477	21167	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+134.03618	6817	"Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2"
+141.06984	26395	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+145.10106	8976	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+151.02406	7548
+152.06195	11820
+153.06979	34890	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07327	8230
+155.08554	9240	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.0379	21817
+157.04588	548015	"Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True"
+158.04922	48818
+168.05705	12295
+169.03459	8562	"Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4"
+169.06462	22589	"Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+171.06145	38776	"Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O"
+173.04086	17505	"Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2"
+178.07767	7732
+180.08067	27264	"Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06467	183257	"Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06808	17540
+183.08017	12481	"Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.03294	90567
+184.08815	8372
+185.03638	6447
+197.05974	8016	"Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+199.0928	214037	"Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"
+200.09621	18311
+201.03571	30565	"Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True"
+206.06012	15284	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03229	15547
+207.10191	11469	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+209.08356	37763	"Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+210.08676	6151
+210.99084	6629
+211.06044	7976
+225.04286	126499
+225.07837	142583
+226.04186	36572
+227.02212	21444
+266.99918	6939
+281.05106	7481
+283.03043	6404	"Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2"
+285.00973	9335	"Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F"
+299.06162	5597	"Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"
+
+NAME: cis-Fenvalerate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2945
+PRECURSORMZ: 419.1279
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C25H22ClNO3
+INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N
+INCHI: 
+SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 65
+75.02608	14592
+77.03857	59264	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04643	17589	"Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05424	12359	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+88.03068	11536	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03858	111874	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04639	17455	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05426	37782	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+95.08555	16786	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+103.05421	34196	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.0699	13386	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+113.01526	26712	"Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True"
+114.03378	33206	"Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05422	155035	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06203	64961	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06986	40815	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+124.00746	61833
+125.01525	1120647	"Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01859	112807
+127.01228	363147
+128.06203	41546	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06982	15483	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08546	12477	"Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+139.03087	90597	"Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl"
+140.04958	12352	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.01009	65617	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+141.06985	132381	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+143.00719	13904
+147.03142	35364
+151.02403	31766
+152.00226	300698
+152.06195	132072
+153.06975	77394	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+153.99933	56006
+154.07773	15741
+155.0602	16457
+165.06978	15733	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.06209	205940	"Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True"
+168.0569	58484	"Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+169.03464	41486
+169.06471	162993	"Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+170.0126	11503
+170.07259	35482	"Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False"
+171.00203	11332	"Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl"
+178.0649	17341	"Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
+179.06042	13127
+180.08061	85110	"Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06465	479338	"Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06808	69678
+190.06514	11516	"Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3"
+197.05952	60943	"Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06729	29730	"Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+206.06001	44585	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03223	29534
+207.06813	23357
+208.03139	26373
+209.01155	16664
+209.08351	115820
+210.08673	22656
+223.06335	12484
+225.04283	602857	"Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
+225.07832	590504
+226.04164	90837	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+285.00961	12327	"Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
+419.1279	30668	"Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"
+
+NAME: trans-Fenvalerate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2965.3
+PRECURSORMZ: 419.12869
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C25H22ClNO3
+INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 82
+71.08554	7711	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+73.04681	10862
+77.03858	16299	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05424	8628	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.06208	3330	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
+80.91576	3133
+81.06988	3747	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08556	3097	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+87.04416	3656	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+88.03076	3573	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03856	28448	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05426	16170	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06995	3924	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04134	13047	"Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08552	3618	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.0934	3031	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
+102.04642	3711	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05428	5490	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06204	3832	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06993	7059	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+109.10121	3341	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+114.03381	7158	"Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05422	19832	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06208	20080	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06985	12445	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+121.06476	6311	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+124.00743	14435
+125.01526	302741	"Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01864	26226
+127.01229	74137
+128.06198	12554	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06985	6061	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08563	7320	"Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+139.03091	26390	"Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl"
+141.01016	18461	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+141.06985	36405	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+147.06546	8247
+149.04478	6476
+151.024	9991
+152.00227	4231
+152.06195	30126
+153.00325	3032
+153.06982	19135	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+153.99933	13681
+154.0777	7049
+155.08548	5171	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+165.06982	5298	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.0733	3468
+167.06207	54223	"Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True"
+168.05696	14804	"Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+169.03462	36311
+169.05924	21108
+179.08546	4064	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.08073	15938	"Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06467	111029	"Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06819	8898
+183.0804	6012	"Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+191.00081	5435
+192.97998	3358
+196.97513	10079
+197.05966	7276	"Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06732	7332	"Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+206.06024	6273	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.10207	3838	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+208.0313	7578
+209.08366	10678
+210.08675	5559
+211.99058	3792	"Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO"
+223.06364	3465
+225.04283	148599	"Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
+225.07834	87530
+226.04158	29587	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+227.0221	15595	"Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO"
+228.02106	6429
+229.00133	8917	"Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2"
+251.00397	3618
+265.01971	5738
+267.99817	3123	"Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN"
+283.03036	11754	"Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl"
+324.98624	3642	"Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl"
+341.01706	3741	"Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl"
+419.12869	8535	"Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"
+
+NAME: Deltamethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3045.5
+PRECURSORMZ: 489.12466
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Br2NO3
+INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N
+INCHI: 
+SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 144
+73.04682	6109
+74.04641	4386
+74.97178	1157
+76.03079	4920	"Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03859	15839	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05425	3383	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+79.92563	1996
+80.06211	2591	"Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
+80.91576	2614
+81.92363	3400
+85.1012	4531	"Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True"
+87.0441	1854	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+88.95096	1647
+89.0386	5018	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+89.95053	1151
+90.04645	893	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05428	30144	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.0621	10288	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06994	18118	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04137	2501	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+97.1012	1073	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+102.04642	3174	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+104.06209	4116	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06993	3640	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.0414	3391	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
+107.04924	3037	"Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+109.1012	2807	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+113.13238	1370	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
+114.03397	3197	"Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+116.062	3106	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.01863	3231
+120.05693	1520	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+128.06209	3048	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06984	2893	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+133.01356	2148
+133.10121	2847	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+134.10908	971	"Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14"
+135.11681	1928	"Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+138.00792	1124
+139.05431	3624	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+142.07771	2077
+147.06555	9190	"Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
+149.13249	1731	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
+151.14793	1058	"Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19"
+152.06206	4040
+153.00334	3192
+153.06976	1741	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.98259	1623
+155.0855	2016	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+162.96991	2227
+163.06074	1642
+164.94897	4087
+166.07318	1655
+166.92834	2539
+167.0554	3177
+169.03461	7625
+171.01392	4434
+171.98817	51678
+174.99394	1043
+179.03442	2660
+179.08551	1281	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+179.96428	1900	"Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2"
+180.08067	16942	"Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+180.98013	1804
+181.0647	88628	"Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06799	8941
+182.95955	2271
+183.27495	887
+184.0881	943
+191.00095	9064
+192.00044	3494	"Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
+193.04985	3576
+197.05959	3886	"Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+197.13219	1585	"Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
+197.97476	1910	"Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3"
+203.00092	982
+206.06027	4348	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03229	40656
+208.03137	5965	"Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO"
+209.0116	5472
+209.08368	2994
+212.06384	4079
+213.00639	2981
+213.05748	1351	"Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3"
+215.08551	1759	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+215.98541	2730	"Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3"
+221.08437	4719
+222.08392	2104
+223.02722	1109
+224.02643	1093
+226.04184	8433	"Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2"
+229.00143	10038
+230.98068	1621	"Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br"
+234.9727	1028	"Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO"
+240.0943	1187
+248.98883	1568	"Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO"
+250.90617	6525	"Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True"
+252.90463	24991
+252.98344	2526	"Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2"
+254.90257	8882	"Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O"
+254.96288	1930	"Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3"
+265.01978	5779	"Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO"
+266.01993	3206
+266.99918	13519	"Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2"
+267.0686	2400
+267.99817	4604
+268.97842	5193	"Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3"
+270.97528	2364	"Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO"
+271.02756	1676
+279.07202	2095	"Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br"
+285.00973	1242	"Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3"
+285.07947	5094
+286.00916	2061	"Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3"
+287.00653	2243	"Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO"
+295.10263	1817
+300.06073	4617	"Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2"
+302.05896	985
+323.00699	2381	"Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO"
+324.98645	4040	"Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2"
+327.99686	1275	"Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2"
+339.03857	3477	"Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO"
+341.01767	5920	"Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2"
+342.01788	2554
+343.99786	1644	"Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3"
+344.97632	1961	"Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3"
+345.97668	2638	"Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N"
+355.06986	3949	"Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO"
+357.0657	4465
+387.00247	2777	"Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2"
+387.07144	1639
+399.00595	1401
+400.98492	1093	"Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"
+401.98511	1228
+413.05759	928
+415.10706	2801
+416.10822	2490
+429.08856	3227
+430.08932	2048
+431.08691	2595
+432.08722	1382
+447.34723	2964
+475.07217	3739
+475.14255	2122
+504.10764	1890
+
+NAME: Chlorpyrifos oxon
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1968.1
+PRECURSORMZ: 307.92197
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11Cl3NO4P
+INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 93
+75.02606	5795
+77.03854	8689	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05421	10229	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+80.91576	6251
+80.97361	34554	"Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True"
+87.99484	7710	"Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN"
+90.99433	15903	"Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True"
+91.05423	7956	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+97.10118	13163
+97.97922	75207	"Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
+98.98415	134531	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
+99.97622	21345
+105.06988	7870	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.94496	82884	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+108.94201	59882
+109.0049	233500	"Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True"
+110.93906	9710
+113.97414	12154	"Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO"
+119.08546	6909	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.94204	5589
+131.0855	6320
+132.94806	14900	"Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3"
+133.95584	27539	"Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N"
+134.94505	5844
+135.11684	7455
+135.9529	17775
+145.10114	7791
+149.95064	17171	"Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P"
+151.94777	10507	"Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP"
+159.11674	7871
+160.9429	12961	"Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False"
+161.95078	7424	"Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True"
+163.9478	10746	"Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP"
+167.91679	37317	"Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP"
+168.92459	131890	"Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P"
+169.91383	44483
+170.9216	134959
+171.95169	16125	"Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N"
+172.91875	37535
+177.9455	15520	"Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P"
+179.91682	20829	"Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True"
+180.92459	13340	"Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False"
+181.91373	8671
+182.92175	6792	"Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4"
+187.14789	7921
+189.16356	6040
+189.98181	32077	"Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P"
+191.97899	10723	"Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP"
+196.91951	281194	"Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False"
+197.92316	30739
+198.91653	253516
+199.92435	24542	"Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP"
+200.91356	81410
+201.92142	8257	"Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P"
+202.91087	7596
+205.93243	9174	"Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP"
+206.94031	29286	"Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P"
+207.92946	13213	"Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P"
+208.93724	30536	"Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4"
+209.92729	15647	"Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True"
+210.99078	7417	"Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P"
+211.92448	8101	"Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP"
+223.94295	19304	"Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P"
+225.04277	8244
+225.94009	15950	"Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP"
+229.19476	6663
+240.90929	6439
+241.91696	541866	"Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P"
+242.92032	32488
+243.91408	347865	"Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO"
+244.21399	13134
+244.91745	20500
+245.9111	54352
+251.93748	6728	"Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True"
+257.22623	11696
+259.88275	13548	"Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True"
+261.88052	17356	"Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP"
+268.97821	12675
+269.94836	381008	"Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True"
+270.9516	33395
+271.94546	246556	"Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P"
+272.94907	16751
+273.94244	31812
+277.89368	73737	"Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True"
+279.89072	73106	"Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P"
+281.88782	18790
+287.91391	8471	"Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True"
+297.97955	174921	"Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"
+298.98257	14997
+299.97653	108395
+300.06042	20068
+300.97998	10650
+301.97369	11266
+
+NAME: lambda-Cyhalothrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2585.3
+PRECURSORMZ: 449.1003
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H19ClF3NO3
+INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N
+INCHI: 
+SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 41
+75.02607	21074	"Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO"
+77.03859	83914	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05426	26414	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+89.0386	23474	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05427	104355	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06997	21923	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.04917	29882	"Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+109.04479	23297	"Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F"
+114.03384	26572	"Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05424	106324	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04951	47140	"Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+127.03536	34574	"Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
+139.05426	41828	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.05103	964333	"Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
+145.0258	25674	"Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3"
+151.02406	30861
+152.062	254284	"Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
+153.06979	169294	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07324	23030
+155.06026	22386	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
+159.0416	34850	"Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2"
+161.05722	300326	"Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True"
+168.05693	68358	"Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+169.0647	105447	"Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+177.02759	26019	"Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True"
+178.06508	33451	"Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3"
+179.06032	35785	"Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
+180.08073	329106	"Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.0647	2081925	"Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06804	271768
+183.08037	39087	"Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+197.03386	577028	"Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"
+198.03719	75738
+199.03093	162571
+206.06004	49001	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.06796	63048
+208.07571	122351	"Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
+209.08357	274066
+210.08684	63100
+225.04288	61505	"Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
+314.07883	29814	"Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"
+
+NAME: Tefluthrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1811.8
+PRECURSORMZ: 383.08758
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H14ClF7O2
+INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N
+INCHI: 
+SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 26
+77.03858	280385	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+87.02296	197477	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+91.05427	592372	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06993	244846	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+101.01977	347618	"Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
+107.02916	336119	"Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F"
+125.01978	262532	"Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2"
+127.03537	2989056	"Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
+128.03871	229570
+137.01971	578238	"Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2"
+141.051	5219536	"Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
+142.05437	476028
+143.01024	233560	"Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True"
+145.02589	279103	"Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True"
+157.02585	445659	"Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True"
+159.04155	316456	"Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True"
+161.05719	1793897	"Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True"
+163.01645	236417	"Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True"
+165.02583	359237
+176.02438	404157
+177.03206	17756670	"Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True"
+178.03536	1512541
+191.01131	191421	"Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O"
+197.03381	3212558	"Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"
+198.03716	273577
+199.03088	1031588	"Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"
+
+NAME: Transfluthrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1902.5
+PRECURSORMZ: 338.04614
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H12Cl2F4O2
+INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N
+INCHI: 
+SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 55
+72.984	135721	"Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True"
+75.00414	219782	"Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2"
+77.03861	315433	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05428	257644	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+81.01356	97454	"Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F"
+81.06994	152393	"Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+84.984	229683	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.99969	168153	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+89.03863	137478	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05428	3563412	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05762	315817
+92.99474	83785	"Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3"
+93.06996	335026	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.04919	129490	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+99.00413	221285	"Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2"
+101.01979	117413	"Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
+108.96071	248360	"Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+109.06489	358466	"Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
+110.95774	222972
+112.00748	80571
+113.00092	81353	"Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4"
+113.01527	193389	"Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True"
+115.03094	103570	"Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True"
+119.06043	291199
+120.96069	114854	"Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True"
+122.95774	176220
+124.9556	85831	"Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O"
+125.01534	365426	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.03094	3306818	"Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.03433	382819
+129.02795	1121039	"Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2"
+130.03139	119634
+137.00095	144372	"Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4"
+137.05975	161977	"Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
+141.02591	120028	"Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2"
+143.01034	1309310	"Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True"
+144.01375	84344
+149.04486	111851
+153.01015	198105	"Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
+155.00717	75117	"Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O"
+160.99196	75411	"Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2"
+163.01645	7489238	"Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True"
+164.01984	577055
+165.00458	1073062
+166.00792	77233
+167.00162	169406
+176.99576	159450	"Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O"
+189.03212	188907	"Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4"
+191.00232	80325	"Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True"
+243.07919	162500	"Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4"
+292.99878	141189	"Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True"
+307.05072	95586	"Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O"
+335.04565	602262	"Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"
+336.04907	95435
+337.04263	191767
+
+NAME: cis-Permethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2686.3
+PRECURSORMZ: 375.05478
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H20Cl2O3
+INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N
+INCHI: 
+SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 35
+77.0386	122044	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04646	35948	"Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05428	34425	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+89.03862	174542	"Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04647	31073	"Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
+91.05429	436047	"Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+115.05429	138131	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+127.03095	550642	"Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.06209	175988	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02797	251794
+130.03139	31150
+139.05423	29418	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06988	37237	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.06201	128686
+153.06985	427458	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07765	168769
+155.06033	40228	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
+155.08548	351746	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.08885	39178
+163.00758	308163	"Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.00464	205199
+165.06987	430868	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07327	64548
+167.00165	29505
+168.05693	454171
+169.06032	80604
+181.06476	223111	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.07265	136206	"Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
+183.08038	2873350	"Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.08372	449815
+193.07593	32400	"Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl"
+218.04939	30618
+219.08066	36934	"Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
+225.04292	31963	"Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2"
+255.05728	70393	"Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"
+
+NAME: trans-Permethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2701.9
+PRECURSORMZ: 375.05478
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H20Cl2O3
+INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N
+INCHI: 
+SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 39
+77.0386	89998	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05428	24399	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+89.03861	144267	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04646	28973	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05429	419906	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05766	39375
+93.06997	44665	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.04922	32163	"Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+108.96074	24573	"Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+109.06482	34539	"Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
+115.05427	152096	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0576	22450
+119.06042	31463
+127.03095	532000	"Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.06209	151615	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02797	244909
+130.0314	21956
+139.05424	44160	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06988	69483	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.06203	105191
+153.06985	358315	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07767	143242
+155.08548	264732	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.08887	42405
+163.00758	318749	"Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.00462	200413
+165.06987	357098	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07333	54206
+167.00165	36417
+168.05696	389725
+169.06036	90372
+181.06477	171677	"Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.07266	120269	"Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
+183.0804	2148120	"Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.08377	342251
+185.08702	25043
+193.07596	31093	"Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl"
+219.08066	22534	"Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
+255.0573	44634	"Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"
+
+NAME: cis-Allethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2071.8
+PRECURSORMZ: 285.00964
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H26O3
+INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 51
+77.03857	28189	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04641	3627	"Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False"
+79.05422	114084	"Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True"
+80.05756	7447
+80.91576	5079
+81.06988	167646	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07324	15296
+83.0855	5395	"Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True"
+91.05424	44509	"Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True"
+92.06205	7027	"Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False"
+93.0699	41981	"Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True"
+94.04133	7185	"Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08552	41118	"Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True"
+96.08888	4779
+97.1012	8812	"Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True"
+104.06192	2446	"Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False"
+105.06988	26241	"Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True"
+106.07774	3017	"Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False"
+107.08551	15735	"Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True"
+108.05694	20025	"Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False"
+109.10114	7918	"Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+111.04401	2981	"Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True"
+111.11678	5504	"Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True"
+116.06206	2359	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+119.08556	7810	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06475	17662	"Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True"
+122.06799	2713
+123.11676	161507	"Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12018	16329
+125.0596	5034	"Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True"
+128.06195	4120	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+130.07761	2114
+133.06482	5107	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+134.07256	3275	"Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False"
+135.08032	5794	"Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True"
+136.08823	33292	"Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"
+137.09152	6315
+149.13231	2844	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
+150.04417	5103
+153.09084	12718	"Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"
+168.11429	5728
+193.04967	3075
+210.01076	3623
+221.08417	4618
+223.06361	4912
+240.09386	3075
+252.98322	1767
+285.00964	7726
+326.96594	1685
+356.06967	6731
+417.03497	1843
+
+NAME: trans-Allethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2075.1
+PRECURSORMZ: 301.05789
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H26O3
+INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 47
+77.03854	47154	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04639	11001	"Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False"
+79.05421	185043	"Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True"
+80.05749	14070
+80.91573	3163
+81.06986	245694	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.0732	16380
+83.08545	3569	"Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True"
+91.05421	117345	"Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True"
+92.05756	10904
+93.06988	65191	"Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True"
+94.04131	10420	"Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.0855	63316	"Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True"
+96.08887	6089
+103.05421	4124	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06985	33523	"Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True"
+106.07327	6329
+107.08549	34703	"Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True"
+108.05691	31851	"Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False"
+109.10116	10746	"Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+111.04398	3585	"Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True"
+111.11684	3119	"Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True"
+115.05418	3425	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04904	8690	"Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True"
+121.06473	30147	"Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True"
+122.10892	4851
+123.11674	260756	"Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12011	26556
+125.05964	7241	"Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True"
+133.06473	5951	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+135.08037	3383	"Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True"
+136.08816	55709	"Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"
+137.09142	7685
+139.11165	3724	"Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True"
+153.09082	21039	"Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"
+154.0775	3701
+165.06969	2825	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.05522	4493
+168.11432	8785
+209.01143	3741
+221.08417	3143
+227.02193	3590
+237.16348	3050	"Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"
+281.05087	4505
+285.00961	6199
+355.06961	4563
+359.02817	5503
+
+NAME: cis-Cypermethrin_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2809.3
+PRECURSORMZ: 415.03662
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 80
+71.08553	9519	"Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True"
+73.0468	6543
+75.02607	13304
+76.03078	5603
+77.03856	50472	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04641	10999	"Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05423	85538	"Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.06203	4496	"Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
+81.0699	16871	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.0777	6905	"Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False"
+83.08553	8188	"Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.98397	4436	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+89.03857	6375	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05425	23828	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06205	17591	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06992	48544	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.07774	72686	"Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
+95.08554	20713	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.08881	5993
+97.10124	5001	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+99.11686	4058	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
+103.05421	5792	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06992	15398	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08553	13278	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+115.05421	32285	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04942	19272	"Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+119.0855	4808	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+123.11676	7641	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+125.01533	5886	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.03088	102233	"Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.062	22950	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02791	11900
+135.1167	7001	"Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+140.04935	5764	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.06984	35669	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07774	5538
+145.10089	7786	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.06545	12140
+151.02405	6605
+152.06197	36771
+153.00331	6812
+153.06972	33055	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.06033	4182	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
+163.00751	51893	"Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+164.01082	5093
+165.00455	23021
+165.06975	6434	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.00156	7461	"Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O"
+169.06454	26034	"Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+170.06796	4715
+172.99597	39000
+173.94968	5611	"Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO"
+174.99385	20628	"Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO"
+178.0649	12688	"Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
+179.06033	5617	"Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
+180.08066	33155	"Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06467	392954	"Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06804	43407
+192.98001	5461
+194.99583	4050
+197.05963	14743	"Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.95419	3943
+206.05998	27828	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03224	23960	"Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
+207.10181	17154	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+208.07565	23728	"Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
+209.01155	12704
+209.08348	70404	"Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+210.08675	12542
+214.98561	4107
+221.0843	5177	"Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2"
+223.06351	6795	"Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
+225.04283	4609	"Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
+226.04163	5544	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+265.01968	5158	"Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O"
+266.01938	4396
+281.05102	7803	"Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O"
+285.00958	40974	"Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
+301.05817	4633	"Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2"
+355.06967	4065	"Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"
+
+NAME: trans-Cypermethrin_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2817.3
+PRECURSORMZ: 402.05316
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 72
+73.04679	3509
+74.01511	2261	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02609	2869
+76.03075	3016	"Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03857	16047	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05424	7453	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.06206	2388	"Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
+81.06988	2519	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08549	7231	"Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.9839	1955	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+88.03084	2517	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03854	3574	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05425	101230	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06207	9216	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06989	9131	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.08554	4709	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.10115	2066	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+103.05426	2120	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.0699	3128	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+108.96059	5691	"Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+109.1012	12494	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+110.95766	3904
+111.11688	4360	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+114.03378	8329	"Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05421	10458	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04945	10456	"Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+119.08559	8639	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+125.01535	4442	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.03088	134997	"Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+127.14812	1974	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
+128.06206	14550	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02791	44678
+139.05418	5345	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06978	13197	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07317	2650
+151.024	6578
+152.06195	34139
+153.00328	2060
+153.06969	19302	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07759	3718
+155.08546	1757	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+163.00752	74164	"Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+164.01102	4619
+165.00453	45763
+167.00159	8144
+167.05534	8536
+168.05722	8969	"Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+169.03461	12391
+171.01372	3002
+178.07736	1802	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.05977	1728	"Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
+180.08063	25663	"Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06464	155107	"Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06812	22920
+183.08025	2917	"Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.0881	1895	"Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False"
+190.06461	1757	"Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3"
+197.05956	5178	"Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+206.06014	12266	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03224	2283	"Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
+207.10194	5075	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+208.03134	6571	"Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO"
+209.01152	2267
+209.08368	31139
+210.08688	4182
+227.02203	19844	"Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
+241.09155	2702
+251.85982	2059
+265.0199	4373	"Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O"
+266.01984	2284
+299.06152	3833
+355.06976	2155	"Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"
+
+NAME: cis-Cypermethrin_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2831.8
+PRECURSORMZ: 415.03766
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 95
+75.02606	2479
+76.03075	5060	"Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03857	30262	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05425	9764	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+79.92562	2559
+80.91579	3733
+81.0699	2274	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07768	2193	"Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False"
+88.03082	4924	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03859	7018	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05426	40841	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05766	8519
+93.06996	7515	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+97.10124	3178	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+98.03635	2416
+108.96067	5015	"Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+109.10117	10180	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+110.10908	2219
+110.95767	3711
+111.11683	3690	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+113.03851	2012	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+114.03384	7723	"Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.03095	4045	"Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True"
+116.04947	10707	"Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+118.99786	1934
+119.08545	10171	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.97701	5015
+123.11667	2746	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+127.03088	116149	"Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.06203	15531	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02792	39836
+130.07767	2397
+131.04927	5666	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+131.08554	6570	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+133.01347	3152
+135.06244	1804
+139.05424	5494	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+142.07771	3623
+146.93837	1912
+149.04478	6348
+153.00304	2845
+153.06978	29359	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.0855	7731	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.03806	2969
+163.00751	67781	"Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+164.01086	4341
+165.00459	47240
+166.00784	2732
+167.00146	5586
+168.05701	9867	"Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+171.95164	3433
+178.06509	5988	"Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3"
+178.96446	2215	"Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2"
+179.06035	4485	"Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
+180.08069	22605	"Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+180.98021	2986	"Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2"
+181.06468	170043	"Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06808	3574
+191.00093	6119
+192.00035	3319	"Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
+193.04985	2668
+194.99602	3895
+196.97522	2164	"Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3"
+197.05966	14805	"Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+197.97456	2704	"Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO"
+198.06744	4705	"Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+207.03229	40969	"Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
+207.1019	12659	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+208.03154	12792
+209.01154	9948
+209.08345	26375	"Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+210.08666	2158
+211.06046	6684
+222.08366	2552	"Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N"
+223.0634	4123	"Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
+228.02101	3223	"Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO"
+248.98839	2886	"Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O"
+250.96756	3242	"Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl"
+265.01987	2606	"Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O"
+266.01932	2399
+281.05106	13683	"Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O"
+282.04999	6076
+295.10315	2243
+301.05823	1745	"Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2"
+302.05862	3225	"Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True"
+341.01758	4932	"Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2"
+355.06979	3015	"Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"
+356.06943	2705
+361.02551	1956	"Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"
+415.03766	2093
+415.10611	2925
+416.03723	1940
+418.99466	1995
+429.08844	5174
+489.12549	1773
+
+NAME: trans-Cypermethrin_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2841.7
+PRECURSORMZ: 415.03699
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 141
+70.07774	387	"Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False"
+73.0284	1680	"Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
+74.01511	790	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02606	2066
+76.03075	830
+77.03857	6113	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04643	2696	"Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05423	4449	"Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.06201	907	"Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
+80.91578	1713
+81.06991	3076	"Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+81.92355	1232
+84.09341	644	"Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False"
+87.04411	2008	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+89.03859	1487	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05426	28205	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06204	2611	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06991	3649	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04135	3047	"Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08554	4562	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.08891	1586
+100.05191	378	"Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False"
+102.04644	789	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+104.062	1408	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06989	4722	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07782	885	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
+107.04913	12008	"Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.96064	1208	"Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+109.10128	5701	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+114.03393	2279	"Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05424	7598	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04948	6013	"Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+117.01867	700
+117.06986	3548	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07323	2268
+119.08559	3319	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.05701	1622	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+121.06468	985	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+126.04633	954
+127.03089	37317	"Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.062	4431	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02788	13118
+130.07761	978
+131.08556	1414	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+133.01355	810
+133.06482	3957	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+135.11687	864	"Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+137.0085	715
+137.13235	1233	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
+138.98779	429
+139.05421	2414	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.06206	821
+141.06982	12231	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07777	2574
+143.08553	2508	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+145.10126	1539	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.06552	1339	"Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
+147.11678	701	"Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
+149.13258	730	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
+150.0444	755
+151.02403	1825
+152.06195	8863
+153.06984	7239	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07762	1360
+154.98247	1118
+155.0603	2595	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
+155.08553	3869	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.09312	594
+157.04588	15151
+161.13261	771	"Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
+163.00749	21020	"Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+163.05417	1652	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+163.14807	1346	"Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19"
+164.01065	799
+164.94879	3281
+165.00453	11706
+165.06973	2089	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+165.16365	416
+167.00172	2043
+168.0571	4927	"Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+169.03462	9278
+169.06461	9382	"Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+171.95175	1742
+173.1324	479	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
+175.14815	531	"Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19"
+179.08539	789	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.08069	6679	"Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06468	35788	"Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06798	5706
+184.0332	3314	"Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO"
+184.08801	3326	"Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False"
+191.00099	1197
+192.00058	453
+193.97964	420	"Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN"
+195.99545	829	"Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN"
+196.9751	3226	"Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3"
+197.05962	5945	"Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.95433	3122
+199.0928	6009	"Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO"
+201.03603	450	"Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O"
+201.16351	589
+202.07754	644
+206.05988	6096	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.10191	1505	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+208.03139	1951	"Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO"
+209.01154	747
+209.08369	18868	"Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+210.08688	3123
+212.98785	2222	"Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O"
+213.04038	1102
+214.98572	1209	"Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2"
+225.04286	13505	"Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
+225.07803	4373	"Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False"
+226.04179	2950
+228.021	1588	"Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO"
+248.98802	2700	"Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O"
+266.01968	462	"Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2"
+266.99912	1961	"Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl"
+267.99829	1626
+268.97855	2959	"Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO"
+271.02768	687	"Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2"
+279.07223	434	"Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2"
+281.05112	1462	"Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O"
+283.03046	2330	"Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"
+284.02988	1692
+285.00964	587	"Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
+285.07953	1070	"Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O"
+286.00906	475
+295.10303	2431
+324.98648	1980	"Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2"
+326.96594	1368	"Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3"
+327.03546	724	"Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O"
+339.03839	687
+342.99686	985	"Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3"
+357.0661	2511
+359.02835	3686
+361.02506	1599	"Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"
+400.98431	928
+415.03699	1393
+416.10632	913
+491.12134	551
+
+NAME: cis-Cyfluthrin_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2764.2
+PRECURSORMZ: 401.0545
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 66
+74.01516	3085	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02612	5837
+77.03863	3309	"Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04647	7019	"Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+78.91786	2764
+83.08559	5681	"Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.98397	3372	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+87.04411	2496
+89.03864	2790	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05431	104071	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05766	13388
+93.06998	6598	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+93.9414	2724
+94.0414	10717	"Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+104.06209	2446	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+107.04917	5222	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+107.08559	5580	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.09358	2718	"Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
+108.96073	2148	"Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+115.05425	3744	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.08551	7665	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.05713	2961	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+125.01531	2376	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.03095	113874	"Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+129.02802	38935
+135.0625	2059	"Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F"
+139.05424	6908	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+149.04491	4342
+151.02414	13757
+152.06206	4237	"Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
+159.06033	2846	"Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F"
+161.13252	2200	"Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
+163.00761	69958	"Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+164.01088	3431
+165.00465	35079
+166.07758	1999	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+169.03467	11647
+169.06454	10267	"Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+170.05272	13845	"Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
+171.06052	6825	"Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F"
+177.05727	3428
+178.07768	5743	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+183.08054	2972	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+184.0881	9243	"Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN"
+198.07159	13404	"Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN"
+199.05534	85192	"Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True"
+200.05859	18126
+205.05299	2987	"Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False"
+206.06009	190039	"Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
+207.03238	32947	"Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
+207.06338	10910
+210.99104	2988	"Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO"
+211.06055	3391
+215.05035	6742	"Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True"
+216.05824	3291	"Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
+223.06384	13436	"Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
+224.05051	4861	"Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO"
+226.04163	2447	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+227.0222	37560	"Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO"
+227.0398	23460	"Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
+228.07744	3209
+285.07965	2812	"Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False"
+300.06085	2408	"Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"
+313.11368	2626
+342.99674	3076
+344.97629	2326
+
+NAME: trans-Cyfluthrin_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2779.2
+PRECURSORMZ: 401.05386
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 77
+71.08553	5654	"Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True"
+75.02609	9982	"Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO"
+77.03858	23059	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05425	13334	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+81.06991	6305	"Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07772	2814	"Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False"
+83.08553	4858	"Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.98392	3303	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+85.1012	8366	"Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True"
+89.03859	2585	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05428	148204	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06206	12517	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06994	12385	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04137	3441	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08559	9405	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+98.99971	2559	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+105.06991	5326	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04919	4750	"Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.96065	8612	"Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+109.0649	18323	"Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
+110.95779	7642
+115.05418	2484	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.06031	13834
+120.97719	3115
+121.06478	8601	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+125.01537	7569	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.03091	192499	"Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.06203	24238	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02795	61862
+130.06529	3159	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+132.02443	10838	"Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True"
+133.04472	14805	"Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F"
+134.04019	4536	"Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True"
+135.06249	2560	"Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F"
+139.05418	9493	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+151.02405	19048
+153.0034	5664
+159.06036	14681	"Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F"
+163.00754	103177	"Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+164.01076	6876
+165.00456	64242
+166.00794	3034
+167.0016	11619
+167.0553	7972
+169.03462	11413
+169.06453	11784	"Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+170.05249	25181	"Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
+171.06046	10416	"Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F"
+172.06799	2355
+177.05739	9944	"Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
+178.07767	2926	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.04915	16319	"Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O"
+181.06474	3814	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+186.04733	4016	"Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False"
+187.05502	6255	"Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True"
+198.07117	17756	"Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2"
+199.05527	155880	"Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True"
+200.0585	19907
+206.06003	234217	"Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
+207.03232	29200	"Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
+207.06331	36186
+209.01152	2624
+210.99075	4236	"Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3"
+211.06047	4170
+215.05022	16705	"Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True"
+216.05827	4818	"Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
+224.05057	6614	"Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3"
+225.04286	2917	"Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
+226.04178	39322	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+227.02212	35676	"Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
+227.03966	30702	"Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
+228.02115	7105
+228.03928	6125
+229.0015	2603
+267.99799	3124	"Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO"
+268.97839	5515	"Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO"
+283.03049	5800	"Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"
+
+NAME: cis-Cyfluthrin_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2787.2
+PRECURSORMZ: 431.08688
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 89
+71.08554	5063	"Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True"
+74.01513	2124	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+76.03078	3487	"Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03859	18424	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+80.91579	1602
+81.92351	1652
+83.08554	3725	"Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.0934	2952	"Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False"
+85.10123	7668	"Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True"
+86.9859	2126
+87.04417	1379	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+89.03864	3124	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05429	45029	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06206	9763	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+103.05426	3072	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06214	2947	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+108.96072	4580	"Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+110.95758	2118
+111.11694	2527	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+116.0621	1543	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.01865	2833
+117.06992	6488	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+121.06479	5745	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.11684	3375	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+127.03093	2731	"Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+127.14804	1357	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
+130.03131	2195	"Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO"
+131.08556	3803	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.02457	7497	"Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True"
+133.01355	6658
+134.03998	2315	"Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True"
+137.00851	1382
+139.05426	5191	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+147.06558	2892	"Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
+147.11685	1742	"Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
+150.04443	1386
+152.06223	3001	"Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN"
+154.0777	3245	"Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN"
+159.06029	9955
+163.00755	53522	"Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.00459	5013
+165.06984	1787	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07327	2836
+170.05261	6118	"Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
+171.95178	1675
+172.06805	1854
+177.05737	6502	"Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
+178.0778	1583	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08537	3084	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+181.06454	3396	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+183.08037	2770	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+186.04735	4300	"Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False"
+191.00098	3315
+192.98027	2439
+194.99582	2261
+196.97519	4601	"Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3"
+197.97458	1456	"Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO"
+206.06004	135483	"Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
+207.03236	33009	"Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
+207.06332	12799
+208.03149	2114	"Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN"
+209.01161	8003
+209.08153	1624
+210.99095	1813	"Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3"
+216.05847	2887	"Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
+223.06377	2988	"Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
+226.04187	19959	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+227.03975	18340	"Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
+228.02124	6616	"Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO"
+228.03891	3488
+229.00153	3673
+230.98062	4905
+239.09496	3860
+265.02002	2442	"Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2"
+281.05118	5993
+282.05121	1573
+285.00973	4035	"Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO"
+300.06073	3752	"Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"
+301.05826	4161	"Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO"
+327.03558	2535	"Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True"
+341.01788	4116	"Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO"
+344.97607	4369	"Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3"
+357.06616	1962	"Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3"
+360.02817	2440	"Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2"
+399.00568	1941	"Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"
+400.98483	2213
+429.08865	2862
+431.08688	3223
+549.16266	1672
+
+NAME: trans-Cyfluthrin_Isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2793.6
+PRECURSORMZ: 429.08887
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 104
+73.04681	4230	"Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F"
+74.01512	2702	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+77.0386	9757	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05425	4635	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+79.92564	2475
+81.0136	1427	"Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F"
+81.0699	3656	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+81.92364	2914
+83.08554	4804	"Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.09336	1250	"Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False"
+88.95087	1897
+95.08555	4577	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+101.0598	1166	"Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True"
+103.05432	2216	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.0621	3046	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06994	3258	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07779	3674	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
+107.04917	2407	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.09348	1135	"Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
+108.96075	2983	"Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+115.05428	3333	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+118.07777	4231
+121.06486	1193	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.11674	1263	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+125.0153	2381	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.03092	51873	"Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+127.14815	1571	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
+128.06201	10304	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02791	28291
+132.02441	2842	"Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True"
+133.01335	7614
+134.04018	1644	"Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True"
+138.98791	1538
+141.16376	1115
+146.07256	1334	"Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
+149.04483	6455
+149.13246	1564	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
+151.02409	10695
+152.06183	2463	"Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
+153.00333	4110
+153.0697	3536	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07764	1095	"Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN"
+159.11673	2863	"Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15"
+163.00755	28547	"Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+164.01092	2317
+165.00456	21174
+165.06981	3165	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07317	1825
+167.00177	4485
+169.03462	7641
+170.05254	11559	"Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
+171.01373	1288	"Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F"
+171.11664	1269	"Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15"
+178.07754	2074	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.04921	4811	"Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O"
+179.96388	1240	"Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO"
+187.05524	4136	"Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True"
+191.00102	3073
+192.00015	1085	"Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
+192.98019	3817
+193.04991	4191
+194.09624	2201	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
+196.97527	1658	"Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3"
+198.07138	9306	"Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2"
+199.05522	40328	"Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True"
+200.05827	10267
+202.07812	1159	"Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False"
+206.06003	107486	"Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
+207.0323	22767	"Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
+207.06334	11800
+209.01161	6119
+210.01073	1101	"Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN"
+210.99097	3578	"Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3"
+212.05951	3131
+213.05737	1864
+215.05012	8532	"Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True"
+216.05846	2685	"Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
+223.06366	4015	"Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
+226.04182	17924	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+228.03877	2990
+230.98067	1226
+237.07901	1501	"Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O"
+254.96245	1080	"Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO"
+265.0199	3829	"Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2"
+266.99908	2739	"Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl"
+267.06885	1627	"Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False"
+283.0304	4748	"Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl"
+284.02933	3279
+285.00964	2307	"Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
+295.10342	2742
+300.06079	2839	"Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"
+301.05817	5982	"Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO"
+325.9866	2206	"Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3"
+341.01749	2464	"Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO"
+345.97592	2995	"Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3"
+355.06976	1468	"Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2"
+358.06632	2074
+361.02591	3136	"Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2"
+369.12228	1597
+387.00247	1557	"Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3"
+415.03635	1417	"Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"
+415.10678	2093
+429.08887	2799
+475.07336	1286
+
+NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2796.5
+PRECURSORMZ: 389.813293457031
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H2Cl6O2
+INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks:90
+74.01478	89668	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97583	57215
+84.04407	61287
+85.0069	79148	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.10082	81874
+86.9629	93002	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
+87.02263	90924	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+94.96787	72117	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.97564	50491
+96.98356	189841	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.98054	57441
+107.97566	67217
+108.98353	103672	"Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+110.96266	102282	"Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO"
+112.97836	130142	"Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO"
+117.93658	138533
+119.93368	118942
+129.93658	105192
+130.94437	230812	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.94292	369573
+132.94136	141949
+141.93649	252542
+143.93344	192080
+152.90523	78503	"Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3"
+154.90216	90233
+158.93932	91899	"Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True"
+159.93765	106213
+162.42618	93510
+163.42454	158684
+164.4232	100238
+164.90524	118019	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
+166.90224	130731
+176.90517	54183	"Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True"
+178.90213	59835	"Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4"
+180.8997	64014	"Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O"
+182.897	58406	"Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O"
+191.95181	212255
+193.90781	366167
+193.94888	148605
+194.90631	426773
+195.40808	55591
+195.90485	368299
+196.90337	143223
+207.03134	98706
+226.92047	142530	"Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3"
+227.90945	72832
+228.91762	133160
+254.91538	134552	"Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O"
+256.91248	145751
+261.88931	927194
+262.8923	100961
+263.88635	1183622
+264.88962	127304
+265.88342	555330
+266.88648	64829
+267.88052	119257
+289.88437	80500
+291.8812	99904
+296.85803	159636	"Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5"
+298.85492	257882
+300.85217	154769	"Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O"
+317.87851	104957
+319.87567	133844
+321.8912	72690
+324.8526	1262208	"Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O"
+325.85599	153923
+326.84967	2054361
+327.85297	237626
+328.84668	1287025	"Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2"
+329.85025	155594
+330.84366	418624
+332.84097	62282
+352.84738	398300
+353.85516	72636
+354.84448	631215
+355.85208	124021
+356.84149	422482	"Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6"
+357.84967	84097
+358.83838	136644
+387.81625	2650596	"Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"
+388.81967	342415
+389.81326	5015280
+390.81659	636734
+391.81024	4034112
+392.81351	528415
+393.80704	1693016
+394.81049	227318
+395.80405	390456
+396.80746	50570
+397.80087	52807
+
+NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2956.7
+PRECURSORMZ: 425.771240234375
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12HCl7O2
+INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks:112
+70.07742	55811
+83.97584	124375
+84.09301	63580
+85.1008	44180
+86.96284	89725	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
+94.96786	112366	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.97572	124441
+96.99341	54076
+107.97562	255652
+109.97269	74748
+110.96266	76834	"Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO"
+112.95611	46242
+117.93664	177057
+118.9445	93770	"Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2"
+119.9336	120800
+120.94147	64975
+129.9366	113390
+130.94429	136394	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.43893	45910
+131.93356	81863
+132.94145	98595
+141.93649	326110
+142.94429	121606	"Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
+143.93353	207083
+144.94148	68912
+146.93893	50308	"Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O"
+147.92473	178266
+148.92325	361165
+149.92183	178166
+150.92041	57772
+152.90524	99486	"Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3"
+154.90221	105846
+155.97501	73447
+164.90527	102741	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
+166.90224	99132
+175.91954	62617
+176.91806	187085
+177.91649	78704
+178.90205	89972
+178.96372	100207
+179.40636	83250
+180.40497	172769
+180.89972	91042	"Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O"
+181.4035	141674
+182.40202	65541
+182.89693	55144
+189.87094	43454
+192.97932	44894
+207.03137	179836
+210.88806	211692
+211.88673	511796
+212.38829	61729
+212.88522	451317
+213.38704	59068
+213.88376	292831
+214.8824	81431
+225.91263	283898
+227.90978	255517
+229.90692	83931
+260.88162	139351	"Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4"
+261.87067	47021
+262.87857	158807
+264.87558	90913	"Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O"
+288.87625	138480	"Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O"
+290.87338	178437
+292.8703	87079	"Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2"
+295.85001	696813
+296.85355	75529
+297.84705	1126608
+298.85007	133044
+299.84409	755166
+300.84735	68388
+301.84116	234051
+323.84454	63969
+325.84186	123180
+326.8501	77797
+327.8392	77567
+330.81897	134742	"Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6"
+332.81604	222983
+334.81317	195193	"Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O"
+336.80984	78154
+351.84003	90448
+353.83649	162852
+355.8342	106276
+358.81348	924261	"Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O"
+359.8169	111888
+360.81058	1761950
+361.81375	198494
+362.80759	1409802	"Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2"
+363.81067	159081
+364.80456	630755
+365.80817	68402
+366.80151	139753
+386.80829	208596
+387.81595	107118
+388.80539	412518
+389.81335	180327
+390.80246	338341	"Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7"
+391.80994	151320
+392.79974	152128
+393.80707	67545
+421.77728	1936122	"Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"
+422.78058	252312
+423.77426	4311631
+424.77759	568034
+425.77124	4126381
+426.77435	534219
+427.76782	2193466
+428.77124	284870
+429.7648	701857
+430.76816	99014
+431.76166	130159
+
+NAME: Octachlorodibenzo-p-dioxin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3097.6
+PRECURSORMZ: 459.731994628906
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12Cl8O2
+INCHIKEY: FOIBFBMSLDGNHL-UHFFFAOYSA-N
+INCHI: 
+SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks:116
+86.96284	152850	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
+94.96788	239590	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+96.99346	87799
+110.96273	114622	"Theoretical m/z 110.963767, Mass diff 0 (0 ppm), Formula C5ClO"
+117.93659	359364
+119.93364	223023
+129.93657	302727
+130.93495	82831
+131.93361	200652
+141.93649	689576
+142.93977	59425
+143.93352	445251
+145.93051	72386
+148.41933	79480
+152.9052	225100	"Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3"
+154.90224	187580
+156.89922	73039	"Theoretical m/z 156.901473, Mass diff 0.002 (0 ppm), Formula C3Cl3O"
+164.9052	460092	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
+165.90375	401875
+166.90222	513947
+167.90077	135082
+168.89911	103602
+176.90511	173874
+178.90212	197917
+180.8998	198509	"Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O"
+182.89697	147795
+187.87392	90256
+189.87096	122665
+189.93616	75301
+191.86795	53964
+191.9332	50139
+192.89995	61539
+192.97934	65334
+193.89824	134402
+194.89677	103783
+195.90477	65367
+196.3868	99036
+197.38533	212194
+198.38394	233394
+199.38245	117042
+208.03032	55635
+208.89481	56523	"Theoretical m/z 208.895837, Mass diff 0.001 (4.92 ppm), SMILES OC=1C=C(C(=C(C=1(O))Cl)Cl)Cl, Annotation [C6H3Cl3O2-3H]+, Rule of HR True"
+210.89169	57425
+211.87384	102347
+213.87062	131912
+215.8683	83034
+224.905	51557	"Theoretical m/z 224.906558, Mass diff 0.001 (0 ppm), Formula C10Cl3"
+226.90202	53531
+227.86868	263710
+228.8672	556384
+229.36853	71028
+229.86568	638022
+230.36752	75829
+230.86415	377642
+231.8627	168748
+259.87372	361524
+261.87076	438588
+263.86768	216522
+265.01871	58634
+281.0498	77710
+294.84228	134541	"Theoretical m/z 294.844263, Mass diff 0.001 (0 ppm), Formula C10Cl5"
+296.83914	211413
+297.84692	53729
+298.8363	148479	"Theoretical m/z 298.839178, Mass diff 0.002 (0 ppm), Formula C9Cl5O"
+322.83701	119334	"Theoretical m/z 322.839178, Mass diff 0.002 (0 ppm), Formula C11Cl5O"
+324.83404	196829
+326.83106	131620	"Theoretical m/z 326.834093, Mass diff 0.002 (0 ppm), Formula C10Cl5O2"
+329.81091	671851
+330.81381	68728
+331.80792	1248931
+332.81073	115450
+333.8049	1050052
+334.80844	87098
+335.802	452480
+337.79959	106110
+357.80579	73753
+359.80298	134925
+360.81082	92846
+361.79962	110291
+362.80664	83059
+363.79724	53112
+364.77988	147476	"Theoretical m/z 364.781969, Mass diff 0.002 (0 ppm), Formula C10Cl7"
+366.77658	280943
+368.77356	257435	"Theoretical m/z 368.776883, Mass diff 0.003 (0 ppm), Formula C9Cl7O"
+370.77032	146837
+385.80014	72145
+387.79779	153094
+389.79483	149598
+392.77457	692002	"Theoretical m/z 392.776883, Mass diff 0.002 (0 ppm), Formula C11Cl7O"
+393.77716	73144
+394.77142	1546153
+395.77481	174372
+396.76843	1475247	"Theoretical m/z 396.771798, Mass diff 0.003 (0 ppm), Formula C10Cl7O2"
+397.77173	166188
+398.76544	781156
+399.76901	82546
+400.76248	258550	"Theoretical m/z 400.758646, Mass diff -0.004 (0 ppm), Formula C10HCl8"
+420.76907	98670
+421.77664	117510
+422.76605	197679
+423.77414	235030
+424.7634	232093	"Theoretical m/z 424.758646, Mass diff -0.005 (0 ppm), Formula C12HCl8"
+425.77106	233312
+426.76028	125489
+427.76749	116257
+455.73807	1721167	"Theoretical m/z 455.740113, Mass diff 0.002 (4.48 ppm), SMILES O1C3=C(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12Cl8O2]+, Rule of HR False"
+456.74152	231836
+457.73502	4361606
+458.73843	579205
+459.73202	4943510
+460.73538	588881
+461.72903	3108544
+462.73251	405061
+463.72565	1255405
+464.729	163001
+465.72256	319108
+
+NAME: Octachlorodibenzofuran
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3099.4
+PRECURSORMZ: 443.737091064453
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12Cl8O
+INCHIKEY: RHIROFAGUQOFLU-UHFFFAOYSA-N
+INCHI: 
+SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks:90
+85.10082	65919
+100.96789	385179
+101.96637	241966
+118.45213	150077
+119.45072	165515
+131.99884	182914	"Theoretical m/z 132, Mass diff 0.001 (0 ppm), Formula C11"
+133.01292	51907
+135.93651	147384
+136.93504	185476
+137.93346	70169
+140.90544	78813	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
+151.02341	55816
+153.42073	326511
+154.41927	495821
+155.41785	288504
+156.41632	82981
+166.96735	97083	"Theoretical m/z 166.968853, Mass diff 0.001 (0 ppm), Formula C11Cl"
+167.90064	77361
+170.90501	152508
+171.90367	270425
+172.90216	233404
+173.90071	63412
+177.93626	51695
+185.90111	122353
+186.89976	102673
+188.38936	265664
+189.38796	552745
+189.88969	107189
+190.38648	546077
+190.88805	78749
+191.38504	236885
+191.9331	61601
+192.38359	91851
+201.93619	266223
+203.93329	188003
+207.03134	132069
+219.87137	213298
+220.86978	496748
+221.86832	548650
+222.37001	52022
+222.86685	369080
+223.865	134276
+236.90478	382427	"Theoretical m/z 236.906558, Mass diff 0.001 (0 ppm), Formula C11Cl3"
+238.90184	360719
+240.89877	126353	"Theoretical m/z 240.901473, Mass diff 0.002 (0 ppm), Formula C10Cl3O"
+271.87357	125173
+273.871	179867
+275.86774	72611
+281.0498	139527
+306.84222	909590	"Theoretical m/z 306.844263, Mass diff 0.001 (0 ppm), Formula C11Cl5"
+307.84509	105971
+308.83923	1426782
+309.84238	169295
+310.83624	877328	"Theoretical m/z 310.839178, Mass diff 0.002 (0 ppm), Formula C10Cl5O"
+311.83911	99026
+312.83341	301211
+341.81064	151210
+343.80789	273269
+344.81595	73481
+345.80493	216275
+347.80231	95024
+369.8056	106437
+371.80246	279845
+373.79965	258807
+375.79721	90909
+376.77945	601071	"Theoretical m/z 376.781969, Mass diff 0.002 (0 ppm), Formula C11Cl7"
+378.77661	1272297
+379.77988	166892
+380.77359	1249623	"Theoretical m/z 380.776883, Mass diff 0.003 (0 ppm), Formula C10Cl7O"
+381.77725	149889
+382.7706	651579
+383.77374	81047
+384.76761	200420
+405.78195	120345
+406.77154	91663
+407.7793	237284
+408.76874	111082
+409.7764	246429
+411.77368	129598
+439.74307	1740748	"Theoretical m/z 439.745179, Mass diff 0.002 (4.8 ppm), SMILES O1C3=C(C2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12Cl8O]+, Rule of HR False"
+440.74649	215500
+441.74011	4398077
+442.74338	545661
+443.73706	4933406
+444.74054	622274
+445.7341	2981323
+446.7374	379784
+447.73117	1164640
+448.73438	155980
+449.7283	283923
+
+NAME: 1,2,3,7,8-Pentachlorodibenzofuran
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2496.1
+PRECURSORMZ: 339.857299804688
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl5O
+INCHIKEY: SBMIVUVRFPGOEB-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks:55
+83.98745	105554
+84.49139	117295
+85.0069	81587	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01471	65881	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+96.98362	69583	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01469	75014
+101.97572	66595
+119.96384	198542
+120.96245	223881	"Theoretical m/z 120.96118, Mass diff -0.002 (0 ppm), Formula C4H3Cl2"
+133.00674	69513	"Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H"
+134.01446	195220
+135.02229	158869	"Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
+137.44826	339121
+138.44679	441237
+139.44528	190882
+168.9299	287516
+168.98305	95445	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
+169.92839	467548
+169.99075	84986
+170.92697	298056
+171.92552	112322
+204.95964	973043	"Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2"
+205.96294	122257
+206.95666	618272
+207.95993	69300
+208.95361	103884
+238.92046	125541	"Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
+239.9285	217593
+240.9175	138614
+241.92558	217083
+243.92258	71414
+267.92322	236427
+269.92023	237717
+271.91733	70815
+274.89712	997129	"Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4"
+275.90021	118403
+276.89404	1267283
+277.89719	153331
+278.89105	610285	"Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O"
+279.89465	66627
+280.88828	138957
+302.89175	154947
+303.89969	67435
+304.8887	208637
+305.89682	89648
+306.88614	106276
+337.86044	3897879	"Theoretical m/z 337.862092, Mass diff 0.002 (4.89 ppm), SMILES O2C1=CC(=C(C=C1C=3C2=CC(=C(C=3Cl)Cl)Cl)Cl)Cl, Annotation [C12H3Cl5O]+, Rule of HR False"
+338.86359	499002
+339.85733	6338449
+340.86066	773682
+341.85431	3993722
+342.85776	526340
+343.85132	1244759
+344.8548	167498
+345.84818	196391
+
+NAME: 1,2,3,4,7,8-Hexachlorodibenzofuran
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2705.7
+PRECURSORMZ: 373.818206787109
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H2Cl6O
+INCHIKEY: LVYBAQIVPKCOEE-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks:65
+83.98744	412015
+84.49141	124623
+85.0069	152672	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+101.47177	204495
+102.4703	156132
+119.45998	240836
+119.95453	179991
+120.45853	249832
+131.97551	202530
+133.00667	168503	"Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H"
+134.01445	189245
+136.94434	305116
+137.9429	402370
+138.94133	165991
+154.42859	520850
+155.42709	845546
+155.92874	117302
+156.42569	542340
+157.42416	179120
+167.97522	106770
+168.98299	329337	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
+185.91031	347624
+186.90888	663026
+187.90735	533308
+188.90581	255553	"Theoretical m/z 188.906558, Mass diff 0 (0 ppm), Formula C7Cl3"
+202.94388	127447	"Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
+203.95174	167654
+204.94099	112642
+205.94899	108339
+207.03136	103086
+238.92049	1641606	"Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
+239.92381	184924
+240.91753	1608416
+241.92052	181259
+242.91458	521865	"Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O"
+272.88165	101008	"Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4"
+273.88944	308456
+274.87851	154006
+275.88626	413618
+277.88336	188472
+301.88394	235275
+303.88104	297005
+305.87796	159281
+308.85779	1351186	"Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5"
+309.86139	149845
+310.8548	2167963
+311.85815	249103
+312.85193	1355125	"Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O"
+313.85529	166490
+314.84894	455049
+336.85239	121079
+337.86047	142662
+338.84961	204519
+339.85742	218386
+340.84668	140317
+341.85431	144647
+371.82129	5115768	"Theoretical m/z 371.823121, Mass diff 0.002 (4.92 ppm), SMILES O2C1=CC(=C(C=C1C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C12H2Cl6O]+, Rule of HR False"
+372.82462	654202
+373.81824	9910650
+374.82162	1264333
+375.81525	7910841
+376.81863	1012261
+377.81222	3347554
+378.8157	422024
+379.80924	791322
+
+NAME: 1,2,3,4,6,7,8-Heptachlorodibenzofuran
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2904.4
+PRECURSORMZ: 407.779296875
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12HCl7O
+INCHIKEY: WDMKCPIVJOGHBF-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks:90
+83.98746	376209
+84.98595	121518	"Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl"
+85.00684	159961	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.10081	127922
+88.96796	105785
+100.96788	205292
+101.47176	176263
+101.96634	136797
+102.47031	92361
+118.45213	97448
+118.95608	240398
+119.45071	101937
+119.9546	278446
+131.97552	101912
+131.99883	264958	"Theoretical m/z 132, Mass diff 0.001 (0 ppm), Formula C11"
+133.01294	188561
+136.44045	367296
+136.93498	93958
+137.4389	477096
+137.94054	88290
+138.43749	228324
+153.9247	286998
+154.92322	443776	"Theoretical m/z 154.922208, Mass diff -0.002 (0 ppm), Formula C4H2Cl3"
+155.92184	279849
+156.92032	92620
+167.92198	122585
+167.97524	366043
+168.92052	181349
+169.91911	115509
+171.40909	419970
+172.40755	825367
+172.90915	104987
+173.40611	641871
+174.4046	281677
+202.89078	403970
+202.944	841934	"Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
+203.88934	947057
+204.39101	105973
+204.88788	909038
+204.94095	265000
+205.38954	101075
+205.8864	463656
+206.8848	132521
+207.03133	193228
+237.91274	182245
+238.9021	123553
+239.90987	180184
+272.88147	1559710	"Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4"
+273.88473	188783
+274.87851	1967472
+275.88171	226367
+276.87549	995080	"Theoretical m/z 276.87815, Mass diff 0.002 (0 ppm), Formula C10HCl4O"
+277.87894	106244
+278.87271	227977
+281.04983	88708
+307.85013	273109
+308.83957	123730
+309.84702	444835
+310.85593	90927
+311.84406	272641
+313.84119	99158
+335.84497	178456
+337.84201	308611
+339.83884	212986
+342.81854	1073270	"Theoretical m/z 342.820941, Mass diff 0.002 (0 ppm), Formula C11HCl6"
+343.82217	127639
+344.81561	2098039
+345.819	250194
+346.81262	1637648	"Theoretical m/z 346.815856, Mass diff 0.003 (0 ppm), Formula C10HCl6O"
+347.81592	199400
+348.80966	706381
+349.81357	89606
+350.80667	174577
+371.82111	162316
+372.81049	151024
+373.81836	289197
+374.80731	151048
+375.81519	263277
+377.81241	94918
+405.78232	3763135	"Theoretical m/z 405.78415, Mass diff 0.002 (4.51 ppm), SMILES O2C=1C(=CC(=C(C=1Cl)Cl)Cl)C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12HCl7O]+, Rule of HR False"
+406.78564	465027
+407.7793	8475476
+408.78259	1075989
+409.77628	7859968
+410.77963	1047972
+411.77332	4179285
+412.77679	527053
+413.7702	1267749
+414.77383	189196
+415.76709	240505
+
+NAME: 2,3,7,8-Tetrachlorodibenzofuran
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2314.8
+PRECURSORMZ: 305.896606445313
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl4O
+INCHIKEY: KSMVNVHUTQZITP-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C2C3=CC(=C(C=C3OC2=CC(=C1Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks:50
+71.98749	28411
+77.03822	28260	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+85.1008	86395
+86.01472	50318	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+89.03821	51646	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+94.04089	33716
+96.98351	41558	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01466	42765
+102.98344	48420
+104.02518	37155	"Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
+104.06158	42255
+110.01463	27396
+120.46779	136392
+120.98332	63396	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
+121.02789	73399
+121.06422	38240
+121.4663	137706
+122.46484	48547
+134.01419	34757
+135.02212	40137	"Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
+151.94946	138970
+152.94801	189200
+153.94658	67989
+168.98296	27714	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
+170.99867	324558	"Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl"
+172.00198	31733
+172.99582	99975
+204.95969	75573	"Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2"
+205.96751	98260
+206.95651	58289
+207.03133	29502
+207.96443	50389
+233.96211	70246
+235.95912	44616
+240.93608	484495	"Theoretical m/z 240.937858, Mass diff 0.001 (0 ppm), Formula C11H4Cl3"
+241.93962	74837
+242.93321	461599
+243.93634	62693
+244.93027	166505	"Theoretical m/z 244.932773, Mass diff 0.002 (0 ppm), Formula C10H4Cl3O"
+268.93112	73071	"Theoretical m/z 268.932239, Mass diff 0.001 (4.16 ppm), SMILES O2C1=CC(=CC=C1C3=CC(=C(C=C23)Cl)Cl)Cl, Annotation [C12H5Cl3O-H]+, Rule of HR True"
+270.92841	73606
+272.92474	26837
+303.89954	1993820
+304.90286	229804
+305.89658	2565849
+306.89993	322339
+307.89362	1203758
+308.89709	165586
+309.89066	239269
+310.89358	32689
+
+NAME: 2,3,7,8-Tetrachlorodibenzo-p-dioxin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2347.7
+PRECURSORMZ: 321.891296386719
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl4O2
+INCHIKEY: HGUFODBRKLSHSI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks:52
+74.01477	54881	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+78.91744	22779
+85.0069	60096	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+91.03781	33116
+96.09285	26930
+96.98359	167172	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.10075	29883
+97.98203	70632
+98.98053	60650
+99.11638	23190
+107.97556	25734
+108.98344	59347	"Theoretical m/z 108.983957, Mass diff 0.001 (4.74 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+112.97827	50276	"Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO"
+114.97537	37844
+117.06934	21051
+124.03011	22352
+124.97852	19414	"Theoretical m/z 124.978875, Mass diff 0 (2.84 ppm), SMILES OC=1C=CC(=CC=1)Cl, Annotation [C6H5ClO-3H]+, Rule of HR True"
+128.46522	36920
+129.4637	46616
+141.92671	21644
+157.99087	37076
+158.99869	41348	"Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl"
+159.9469	107959
+160.9454	140120
+161.94397	70967
+193.96745	299120
+194.97096	49412
+195.96445	196711
+197.96149	21820
+209.01057	22494
+227.92824	22149
+228.93626	49185	"Theoretical m/z 228.937858, Mass diff 0.001 (0 ppm), Formula C10H4Cl3"
+229.92534	26550
+230.93314	47591
+249.95697	56074
+256.931	649644	"Theoretical m/z 256.932773, Mass diff 0.001 (0 ppm), Formula C11H4Cl3O"
+257.9343	83586
+258.9281	662699
+259.93127	67135
+260.92508	209609	"Theoretical m/z 260.927687, Mass diff 0.002 (0 ppm), Formula C10H4Cl3O2"
+284.92572	144895	"Theoretical m/z 284.927143, Mass diff 0.001 (4.99 ppm), SMILES O1C3=CC=C(C=C3(OC2=CC(=C(C=C12)Cl)Cl))Cl, Annotation [C12H5Cl3O2-H]+, Rule of HR True"
+286.92276	133389
+288.91992	35688
+303.89954	19925
+319.89429	1313832
+320.89764	178020
+321.89133	1892614
+322.89462	220382
+323.88837	824183
+324.89163	112288
+325.88538	192190
+326.88861	24085
+
+NAME: 1,2,3,7,8-Pentachlorodibenzo-p-dioxin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2561.6
+PRECURSORMZ: 355.852203369141
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl5O2
+INCHIKEY: FSPZPQQWDODWAU-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks:65
+70.07741	71430
+83.97578	95165
+85.0069	59008	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.1008	141399
+86.96281	33984	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
+89.03821	47607
+96.98358	113195	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.9727	36175
+98.03584	45820
+98.10858	40700
+98.98056	36988
+107.97562	122223
+108.98349	79374	"Theoretical m/z 108.983957, Mass diff 0 (4.28 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.97262	42600
+112.97839	59196	"Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO"
+113.96397	124428
+114.96243	72353
+118.94445	59333	"Theoretical m/z 118.94553, Mass diff 0.001 (0 ppm), Formula C4HCl2"
+130.9444	112778	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+132.94139	60235
+146.44417	75644
+146.93918	39580	"Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O"
+147.44273	45493
+157.991	88692
+176.92726	135451	"Theoretical m/z 176.927687, Mass diff 0 (0 ppm), Formula C3H4Cl3O2"
+177.92581	222364
+178.92436	156063
+179.92279	55711
+191.95187	35658
+192.95962	91682	"Theoretical m/z 192.96118, Mass diff 0.001 (0 ppm), Formula C10H3Cl2"
+194.95662	61990
+220.9543	68169	"Theoretical m/z 220.956095, Mass diff 0.001 (0 ppm), Formula C11H3Cl2O"
+225.04181	63574
+227.92833	582587
+229.9254	556040
+230.92882	55049
+231.92239	126058
+255.9229	43312
+261.88931	33280
+262.89722	82193	"Theoretical m/z 262.898886, Mass diff 0.001 (0 ppm), Formula C10H3Cl4"
+263.88626	44137
+264.89453	106242
+266.89136	46148	"Theoretical m/z 266.8938, Mass diff 0.002 (0 ppm), Formula C9H3Cl4O"
+283.91806	78289
+285.91544	80064
+290.89191	838329	"Theoretical m/z 290.8938, Mass diff 0.001 (0 ppm), Formula C11H3Cl4O"
+291.89536	43383
+292.88892	1295661
+293.89246	133316
+294.88586	589534	"Theoretical m/z 294.888715, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O2"
+295.88895	74755
+296.88284	141466
+318.88657	261786
+320.88358	392468
+321.89163	43782
+322.88049	174951	"Theoretical m/z 322.875564, Mass diff -0.005 (0 ppm), Formula C12H4Cl5"
+353.85522	1899661
+354.85858	260949
+355.8522	3287944
+356.85565	434526
+357.84924	2080464
+358.85266	268404
+359.84622	662351
+360.84952	91109
+361.84317	102904
+
+NAME: 2,3,4,5-Tetrabromo-6-chlorotoluene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2139.4
+PRECURSORMZ: 442.66254
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H3Br4Cl
+INCHIKEY: WMXWTOJJASZOCL-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 110
+70.0774	180154
+71.08521	103331
+78.91746	125768	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
+79.92526	58219
+80.91542	86714
+81.92323	104916
+82.46612	85472
+82.96112	56339
+83.46512	93803
+83.99912	119886	"Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7"
+84.09302	356789
+85.00693	587156	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.1008	354495
+86.01472	767389	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02256	926812	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.0259	93524
+94.96787	70665	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.97571	204682
+96.98363	98303	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+100.45432	76511
+101.45326	72986
+116.93288	148890	"Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
+118.93084	158891
+119.97557	91303
+120.98339	351711	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
+121.99121	450866
+122.9804	227976
+123.98832	134090
+139.40939	161812
+139.92497	185465
+140.40823	363991
+140.93278	231625	"Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
+141.40717	240654
+141.92287	207982
+142.40578	59174
+142.93063	106986
+152.89133	54384
+162.383	98744
+162.91701	100791	"Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br"
+163.38193	103829
+163.92473	141829
+164.93262	422610	"Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
+165.94034	241115
+166.93054	336089
+167.93837	129396
+179.37224	191346
+180.37112	600544
+181.37001	665034
+182.36887	322197
+185.8856	60699
+187.88333	86765
+198.89349	166187	"Theoretical m/z 198.895015, Mass diff 0.001 (0 ppm), Formula C7HBrCl"
+199.90126	141566
+200.90907	1228372	"Theoretical m/z 200.910665, Mass diff 0.001 (0 ppm), Formula C7H3BrCl"
+201.89916	272372
+202.90684	1340701
+203.90988	171702
+204.9041	349937
+207.03134	55347
+207.83316	57044
+231.83293	100794
+244.85841	289289	"Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2"
+246.85638	409568
+248.85434	164364
+278.81934	656658	"Theoretical m/z 278.820611, Mass diff 0.001 (4.56 ppm), SMILES C1=CC(=C(C(=C1C)Cl)Br)Br, Annotation [C7H5Br2Cl-3H]+, Rule of HR True"
+279.82736	706444
+280.81717	1638043
+280.83597	111873
+281.82507	1557792
+282.81488	1278674
+283.82291	1104027
+284.81232	374713
+285.82019	224641
+322.76834	71882
+323.77643	65834
+324.76645	242112
+325.77441	219886
+326.76456	332662
+327.77212	207704
+328.78012	169550
+329.7699	64203
+357.7373	138268
+358.74509	958731	"Theoretical m/z 358.746784, Mass diff 0.002 (4.72 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Cl)C, Annotation [C7H4Br3Cl-H]+, Rule of HR True"
+359.73498	603552
+360.74289	3077293
+361.73267	940774
+362.74066	3625438
+363.74674	747613
+364.73828	1798568
+365.74445	273572
+366.73572	290722
+377.74545	88643
+379.74359	98043
+402.69455	172149	"Theoretical m/z 402.696277, Mass diff 0.002 (4.29 ppm), SMILES C1=C(C(=C(C(=C1Br)Br)Br)Br)C, Annotation [C7H4Br4-H]+, Rule of HR True"
+404.69229	610688
+406.69025	884280
+407.69385	75985
+408.68829	588617
+410.68604	136738
+437.66309	751330	"Theoretical m/z 437.665131, Mass diff 0.002 (4.66 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Cl)C, Annotation [C7H3Br4Cl]+, Rule of HR False"
+438.66766	89517
+439.66089	3288890
+440.66437	296848
+441.65872	5408640
+442.66254	435589
+443.65646	4313496
+444.66016	305339
+445.65411	1559254
+446.65793	109547
+447.6517	222020
+
+NAME: 2,3,4,5,6-Pentabromotoluene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2270.3
+PRECURSORMZ: 486.61273
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H3Br5
+INCHIKEY: OZHJEQVYCBTHJT-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 95
+70.07741	223348
+71.08522	154438
+77.03825	45757
+78.91745	82155	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
+79.92527	52398
+80.91541	144227
+81.92325	124688
+82.46611	164197
+82.96121	69418
+83.46511	182390
+83.99912	117273	"Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7"
+84.09302	343966
+85.00694	573296	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.10081	457101
+86.01471	713552	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02257	937892	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.0304	130846
+99.11639	89135
+114.91727	42734	"Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br"
+115.925	45941
+116.93285	168658	"Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
+118.93088	137341
+122.42898	124616
+123.42789	192292
+124.42689	82123
+138.91707	78039	"Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br"
+139.92496	308162
+140.93275	151885	"Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
+141.92296	314187
+142.93065	71455
+161.38405	139987
+162.383	407318
+162.91701	195110	"Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br"
+163.38193	423565
+163.92479	210744
+164.38094	184119
+164.93262	682112	"Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
+165.94043	601326
+166.93057	645650
+167.93835	466319
+168.94615	119085
+196.84102	53742
+201.34695	122287
+202.34589	545006
+203.34488	813543
+203.84648	62254
+204.34381	531764
+205.34283	143160
+207.03139	65641
+207.83308	59966
+219.83286	45841
+229.83492	79547
+231.83295	166138
+233.83098	86991
+242.84277	140949	"Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2"
+243.85098	109806
+244.85849	1122248	"Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2"
+245.84904	251850
+246.85642	1831824
+247.85951	256462
+248.85431	897734
+249.86221	60319
+322.76849	457547	"Theoretical m/z 322.770105, Mass diff 0.002 (5 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)Br, Annotation [C7H5Br3-3H]+, Rule of HR True"
+323.77652	423019
+324.76645	1427798
+325.77438	1324150
+326.7645	1589852
+327.77234	1325974
+328.76233	702327
+329.77023	427905
+330.77844	94186
+401.68625	87727
+402.69455	549363	"Theoretical m/z 402.696277, Mass diff 0.002 (4.29 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)C, Annotation [C7H4Br4-H]+, Rule of HR True"
+403.68454	450248
+404.69235	2230552
+405.6825	900923
+406.69025	3175652
+407.69705	898566
+408.68826	2110284
+409.69492	436997
+410.68619	520184
+411.69394	87610
+421.69513	55384
+423.69321	86405
+425.69104	57753
+481.6124	417828	"Theoretical m/z 481.614594, Mass diff 0.002 (4.56 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C, Annotation [C7H3Br5]+, Rule of HR False"
+483.61032	2090589
+484.61511	146128
+485.60825	4075199
+486.61273	274720
+487.60614	3982211
+488.60992	275529
+489.60413	1955834
+490.60754	138370
+491.60187	355383
+
+NAME: 2,3,4,5,6-Pentabromoethylbenzene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2323.7
+PRECURSORMZ: 500.62738
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H5Br5
+INCHIKEY: FIAXCDIQXHJNIX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 168
+70.0774	255308
+71.08521	160362
+74.01478	245562	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02261	186710	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03825	39022	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.91746	59041	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
+79.92528	50424
+80.91543	66515
+81.92324	80321
+83.99911	54122	"Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7"
+84.09302	266234
+85.00691	308143	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.10081	297415
+86.01469	304742	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02255	80311	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.46609	65277
+88.96996	183704
+89.4739	128885
+89.97786	362094
+90.04604	38989
+90.47287	76466
+90.97679	159185
+92.91542	44935
+97.00684	55763	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
+98.01471	399513
+98.10859	402965
+99.02249	393195	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+99.11639	75562
+100.03031	342880
+101.03812	169586	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+102.04597	109784
+114.91721	41315	"Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br"
+116.91512	81601
+127.925	92431
+128.42899	55247
+128.93285	433934	"Theoretical m/z 128.933987, Mass diff 0.001 (0 ppm), Formula C4H2Br"
+129.04413	107558
+129.42796	211000
+129.93184	784682
+130.43579	251387
+130.93083	360340
+131.43475	96835
+138.91708	55755	"Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br"
+139.9249	54985
+140.91513	99175
+141.9229	54553
+142.93072	46442
+151.92487	267593
+152.93282	86074	"Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
+153.92278	267081
+154.93065	71858
+162.3829	101212
+162.91692	46353	"Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br"
+163.38196	116165
+163.92482	111566
+164.93257	415281	"Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
+165.92276	140542
+166.93054	373835
+167.88789	81616
+167.93399	39719
+168.39183	46570
+168.88692	160667
+169.39093	118080
+169.88579	204681
+170.38995	112857
+170.89366	89696
+175.92462	91862
+176.93243	59909	"Theoretical m/z 176.933987, Mass diff 0.001 (0 ppm), Formula C8H2Br"
+177.94034	265478
+178.94821	210601	"Theoretical m/z 178.949637, Mass diff 0.001 (0 ppm), Formula C8H4Br"
+179.95598	853154
+180.9462	220076
+181.9539	657910
+182.95724	77560
+196.84108	53161
+206.95418	72758
+207.03137	80316
+207.83334	47852
+208.35454	40428
+208.95224	72378
+209.3537	182946
+210.35266	252088
+211.35156	158673
+212.35054	42864
+219.83316	42373
+220.8409	46754
+229.83499	153681
+231.83293	332391
+232.84126	79588
+233.83087	187147
+242.84279	72491	"Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2"
+243.85056	82446
+244.8408	157930
+245.84865	160120
+246.85706	135082
+247.8468	84207
+248.85417	41371
+256.85907	67183	"Theoretical m/z 256.860149, Mass diff 0.001 (0 ppm), Formula C8H3Br2"
+257.86624	532758
+258.87457	294901
+259.86429	1006883
+260.87265	412272
+261.86221	575991
+262.87036	176371
+263.87793	67554
+281.04987	40838
+310.75134	53464
+311.759	74812
+312.74835	50883
+313.75665	84088
+322.76849	179883	"Theoretical m/z 322.770661, Mass diff 0.002 (0 ppm), Formula C7H2Br3"
+324.76642	542690
+325.77368	87811
+326.76428	586124
+327.77136	81844
+328.76239	214591
+335.77606	50829
+336.78394	60343
+337.7919	435768
+338.78217	245767
+339.78982	1014634
+340.77988	343395
+341.78775	915226
+342.7948	211474
+343.78561	319554
+344.79385	56623
+391.685	50768
+393.68289	46580
+401.68665	160518
+402.69455	127183
+403.68454	614644
+404.69232	429618
+405.68259	919887
+406.69019	575013
+407.68045	612053
+408.68826	369247
+409.67859	141849
+410.68579	89327
+416.71014	219363	"Theoretical m/z 416.711902, Mass diff 0.002 (4.23 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)CC, Annotation [C8H6Br4-H]+, Rule of HR True"
+417.70175	151378
+418.70801	851186
+419.71552	413664
+420.70593	1222938
+421.71326	508477
+422.70386	789058
+423.71146	295354
+424.70157	210096
+425.71018	69050
+480.60443	409083	"Theoretical m/z 480.606769, Mass diff 0.002 (4.87 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C, Annotation [C7H3Br5-H]+, Rule of HR True"
+482.60242	1931526
+483.60623	143832
+484.60037	3821347
+485.60348	268505
+486.5983	3723596
+487.60205	256964
+488.59619	1758766
+489.59961	122980
+490.59433	336186
+495.62802	352401	"Theoretical m/z 495.63025, Mass diff 0.002 (4.5 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)CC, Annotation [C8H5Br5]+, Rule of HR False"
+497.62601	1736174
+498.63007	138090
+499.62393	3380960
+500.62738	267579
+501.62189	3264486
+502.62503	280085
+503.61981	1564541
+504.62393	128788
+505.61786	287181
+
+NAME: 2,3,5,6-Tetrabromo-p-xylene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2051.4
+PRECURSORMZ: 421.7138
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H6Br4
+INCHIKEY: RXKOKVQKECXYOT-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=C(C(=C1Br)Br)C)Br)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 72
+70.07739	158694
+71.08521	89757
+74.01478	319287	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02263	446989	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03043	263027	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+84.09302	210136
+85.00694	209315	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.10081	285367
+86.01471	246000	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02258	296697	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.97	78223
+89.47398	76088
+89.97785	1051418
+90.47953	172756
+90.97681	944884
+91.47844	102713
+92.93308	70491	"Theoretical m/z 92.933987, Mass diff 0 (0 ppm), Formula CH2Br"
+98.01469	325705
+98.10858	363576
+99.02251	221238	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.03033	240828
+101.03817	350259	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+102.04596	1662426	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05376	210155	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+116.93285	99589	"Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
+128.93285	238509	"Theoretical m/z 128.933987, Mass diff 0.001 (0 ppm), Formula C4H2Br"
+129.0441	217005
+129.93185	467967
+130.93082	374596
+131.93858	97363
+139.92482	98349
+140.93275	119798	"Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
+142.93066	102514
+164.93257	83532	"Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
+166.93054	97274
+169.39954	113851
+170.39854	292593
+171.39749	254440
+172.39648	90063
+178.94824	72672	"Theoretical m/z 178.949637, Mass diff 0.001 (0 ppm), Formula C8H4Br"
+179.95598	916192
+180.96374	808883	"Theoretical m/z 180.965287, Mass diff 0.001 (0 ppm), Formula C8H6Br"
+181.95389	991511
+182.96172	741205
+183.96512	91348
+258.87408	718769	"Theoretical m/z 258.875238, Mass diff 0.001 (4.47 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)C, Annotation [C8H8Br2-3H]+, Rule of HR True"
+259.88217	1133236
+260.87207	1509993
+261.87997	2152759
+262.87009	998278
+263.87793	1008007
+264.88675	146440
+278.88257	73367
+337.7919	201560
+338.79965	1692716
+339.7898	704172
+340.79758	5111128
+341.78778	1015117
+342.79547	4934760
+343.80035	628564
+344.79343	1551549
+345.79895	146888
+417.71793	1185782	"Theoretical m/z 417.719727, Mass diff 0.002 (4.3 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)C)Br)Br)C, Annotation [C8H6Br4]+, Rule of HR False"
+418.72165	153695
+419.71588	4800734
+420.71945	454165
+421.71381	6934666
+422.71728	598457
+423.7117	4501896
+424.715	397486
+425.7096	1084233
+426.71256	87238
+
+NAME: Allyl 2,4,6-tribromophenyl ether
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1753.5
+PRECURSORMZ: 370.80383
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H7Br3O
+INCHIKEY: RZLLIOPGUFOWOD-UHFFFAOYSA-N
+INCHI: 
+SMILES: C=CCOC1=C(C=C(C=C1Br)Br)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 168
+71.08521	44628
+72.08854	7278
+73.04649	7995
+74.01479	19564	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+76.03043	6422	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+77.03824	11169	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.91747	18934	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
+79.9253	6238
+80.91542	4038
+81.92323	10644
+82.07738	4743
+84.04408	2997
+85.00692	8052	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.06445	17558
+88.03046	7935	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+90.04604	11256	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+93.05685	4582
+94.93104	8834
+95.08512	14659
+96.0566	7446
+96.09295	8442
+97.06444	4133
+97.1008	5534
+99.08003	7480
+99.11639	8505
+100.02617	5056
+100.11973	7422
+102.04595	21063	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05377	20532	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.0616	14305
+105.06946	6834
+106.04092	4325	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
+110.03567	7522
+111.07996	2621
+111.11634	8436
+113.13186	6830
+115.0537	4917	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+115.92508	3567
+116.06145	2800
+116.93287	10101	"Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
+117.06934	10556
+117.92313	4209
+118.07713	11565
+118.93102	2527
+120.09284	8524
+121.06427	5147
+122.07201	7156
+124.06247	5517
+124.94141	3098
+125.13201	5030
+126.04587	3933
+126.13964	12990
+127.14745	4976
+128.15533	10634
+129.06931	3278
+130.07715	3868
+131.04854	55656	"Theoretical m/z 131.04969, Mass diff 0.001 (0 ppm), Formula C9H7O"
+132.05638	5270
+133.01289	3867
+135.11603	4042
+137.04109	3875
+139.92484	11334
+140.93275	109630	"Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
+141.16293	3563
+141.92668	3708
+142.07698	2933
+142.93069	111460
+147.11597	4148
+149.0226	25788
+152.06123	9479
+152.93254	17938	"Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
+153.92287	3368
+154.93059	11848
+155.08481	5295
+155.1786	3765
+156.09258	6477
+157.10036	4143
+159.07947	4756
+159.11594	6463
+161.13171	3317
+164.06128	3735
+165.06902	6508
+167.03294	3582
+168.09219	8276
+169.10031	5985
+169.9353	4237
+171.11603	4350
+179.08458	4022
+188.04584	5532
+191.08458	5332
+191.17806	5674
+193.10017	5487
+194.84302	17885	"Theoretical m/z 194.844499, Mass diff 0.001 (0 ppm), Formula C3HBr2"
+194.9951	6357
+195.11591	4326
+195.9507	7590
+196.84096	27920
+196.97435	2474
+197.94882	8363
+198.83873	17244	"Theoretical m/z 198.839414, Mass diff 0 (0 ppm), Formula C2HBr2O"
+200.9722	3055
+207.03136	7432
+208.95865	46085	"Theoretical m/z 208.959649, Mass diff 0.001 (4.78 ppm), SMILES O(C=1C=CC(=CC=1)Br)CC=C, Annotation [C9H9BrO-3H]+, Rule of HR True"
+209.01062	6904
+209.96649	226202
+210.95659	73378
+210.9899	17919
+211.96443	246070
+212.9678	23657
+219.85056	18302
+220.85864	22807	"Theoretical m/z 220.860149, Mass diff 0.001 (0 ppm), Formula C5H3Br2"
+221.84842	34791
+222.85646	24368
+223.8465	15672
+224.85463	5856
+225.04184	12483
+227.02107	11550
+227.17807	2914
+231.85049	9887
+233.84882	22279
+235.84668	8008
+246.23325	2989
+247.84544	22000
+249.84343	61747
+251.85921	32469
+262.88788	6263
+265.01883	2855
+267.99777	4191
+274.86899	10664	"Theoretical m/z 274.870172, Mass diff 0.001 (4.3 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC, Annotation [C8H8Br2O-3H]+, Rule of HR True"
+276.86679	9465
+278.86462	8130
+280.88113	2861
+281.04977	11269
+282.04993	9154
+285.00848	8532
+286.8688	9905	"Theoretical m/z 286.870714, Mass diff 0.001 (0 ppm), Formula C9H5Br2O"
+287.87637	3261
+288.88443	80477	"Theoretical m/z 288.885822, Mass diff 0.001 (4.82 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC=C, Annotation [C9H8Br2O-H]+, Rule of HR True"
+289.87479	4785
+290.88251	142169
+291.88675	4467
+292.88031	47939
+293.88678	3709
+298.76852	64102	"Theoretical m/z 298.770661, Mass diff 0.002 (0 ppm), Formula C5H2Br3"
+300.76657	177258
+301.77017	9300
+302.76453	182095	"Theoretical m/z 302.765576, Mass diff 0 (0 ppm), Formula C4H2Br3O"
+304.76233	45728
+326.76352	44990	"Theoretical m/z 326.765033, Mass diff 0.002 (4.63 ppm), SMILES OC1=C(C=C(C=C1Br)Br)Br, Annotation [C6H3Br3O-H]+, Rule of HR True"
+326.9646	5211
+327.77161	30081
+328.76138	121589
+329.76929	108661
+330.75934	136478
+331.76736	98991
+332.75736	45434	"Theoretical m/z 332.755011, Mass diff -0.003 (0 ppm), Formula C8Br3"
+333.7652	29981
+355.0679	2669
+359.02725	5293
+360.02823	2494
+367.80261	27555	"Theoretical m/z 367.804139, Mass diff 0.002 (4.16 ppm), SMILES O(C1=C(C=C(C=C1Br)Br)Br)CC=C, Annotation [C9H7Br3O]+, Rule of HR False"
+369.80014	99362
+370.80383	8497
+371.79846	87870
+373.79602	35029
+400.98273	4142
+415.03543	2652
+537.39087	6097
+
+NAME: 2-Bromoallyl(2,4,6-tribromophenyl) ether
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2060.1
+PRECURSORMZ: 449.70844
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H6Br4O
+INCHIKEY: RLPZXGWCSHFKJI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C=C(COC1=C(C=C(C=C1Br)Br)Br)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 103
+70.0774	29037
+73.04651	11368
+77.03825	17989	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.91746	12952	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
+78.98431	8214
+79.05389	11826	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+79.92528	12535
+81.92322	17954
+90.04606	14691	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+92.02524	6775	"Theoretical m/z 92.026215, Mass diff 0 (0 ppm), Formula C6H4O"
+92.93309	14075	"Theoretical m/z 92.933437, Mass diff 0 (3.73 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True"
+95.93879	7499
+96.09291	17498
+97.02799	7706
+97.06438	10144
+99.11639	36721
+103.05378	10008	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06158	22489
+115.92504	10215
+116.93292	10369	"Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
+117.06933	6054
+117.92309	11480
+118.94858	69579	"Theoretical m/z 118.949085, Mass diff 0 (4.24 ppm), SMILES C=C(C)Br, Annotation [C3H5Br-H]+, Rule of HR True"
+120.94647	82802
+121.06426	8341
+122.03572	10684
+122.07202	6144
+122.94339	12748
+123.07988	7046
+123.11632	8388
+128.15533	5870
+129.06928	10867
+130.07713	17462
+133.10046	6910
+139.92505	11111
+140.93272	145114	"Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
+141.92679	17874
+142.93072	158148
+147.11609	10242
+152.93262	16093	"Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
+154.93056	12344
+156.0802	6467
+171.95094	10798
+186.99301	7403
+189.06877	6008
+190.99992	12048
+194.84305	13362	"Theoretical m/z 194.844499, Mass diff 0.001 (0 ppm), Formula C3HBr2"
+194.99489	7298
+196.84079	34752
+198.83878	14638	"Theoretical m/z 198.839414, Mass diff 0 (0 ppm), Formula C2HBr2O"
+200.97208	6182
+208.95862	156522	"Theoretical m/z 208.960202, Mass diff 0.001 (0 ppm), Formula C9H6BrO"
+209.96193	19587
+210.9566	142346
+211.9599	13333
+219.85074	29335
+220.85881	33762	"Theoretical m/z 220.860149, Mass diff 0.001 (0 ppm), Formula C5H3Br2"
+221.08322	10151
+221.84882	52504
+222.85666	38018
+223.8466	24645
+224.85428	18290
+231.85017	11314
+233.84878	15386
+235.84638	6572
+247.84549	43321
+249.84343	69236
+251.84154	54018
+265.01865	6593
+268.91693	5952
+286.86887	92203	"Theoretical m/z 286.870172, Mass diff 0.001 (4.54 ppm), SMILES O(C=1C=CC(=CC=1)Br)CC(=C)Br, Annotation [C9H8Br2O-3H]+, Rule of HR True"
+287.87695	111971
+288.86679	180227
+289.87488	181271
+290.8649	78478
+291.87277	99905
+298.76852	86924	"Theoretical m/z 298.770661, Mass diff 0.002 (0 ppm), Formula C5H2Br3"
+300.7666	248450
+302.7645	238680	"Theoretical m/z 302.765576, Mass diff 0.001 (0 ppm), Formula C4H2Br3O"
+303.76816	9869
+304.76263	82447
+315.03098	7208
+324.78421	32589	"Theoretical m/z 324.786311, Mass diff 0.002 (0 ppm), Formula C7H4Br3"
+326.78201	226308
+327.77124	201769
+328.76144	432547
+329.7692	577302
+330.7594	327602
+331.76712	577667
+332.75736	126964	"Theoretical m/z 332.755011, Mass diff -0.003 (0 ppm), Formula C8Br3"
+333.76498	183611
+334.76877	7565
+366.7948	24803	"Theoretical m/z 366.796314, Mass diff 0.002 (4.13 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC(=C)Br, Annotation [C9H7Br3O-H]+, Rule of HR True"
+367.78488	12762
+368.79254	84848
+369.78284	15374
+370.7904	79145
+371.7944	6095
+372.78854	22852
+429.08691	7522
+447.71115	39674
+449.70844	47002
+451.7067	27610
+
+NAME: Pentabromobenzene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2083.6
+PRECURSORMZ: 472.59586
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6HBr5
+INCHIKEY: LLVVSBBXENOOQY-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C(C(=C(C(=C1Br)Br)Br)Br)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 84
+70.0774	171362
+71.0852	122262
+73.00694	81849	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+77.03823	76934
+78.91746	78459	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
+79.05389	187035
+80.91542	93668
+81.92322	41408
+84.09302	131440
+85.1008	393336
+89.0382	45161
+90.04603	64502
+90.91745	47065	"Theoretical m/z 90.918337, Mass diff 0 (0 ppm), Formula CBr"
+92.91534	54461
+98.10858	50627
+99.11639	50027
+105.06944	275270
+106.07721	46128
+107.08506	40514
+114.91718	71816	"Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br"
+115.91628	80210
+116.91518	82573
+127.92495	41162
+129.92305	44440
+151.92484	959583
+152.92809	111151
+153.92278	945493
+154.87999	215999
+154.92609	77315
+155.87901	401538
+156.87801	409257
+157.87703	132109
+184.99512	72587
+186.993	81415
+195.83321	44243
+207.8331	79196
+209.83116	42247
+229.8351	144056
+230.84285	237722	"Theoretical m/z 230.844499, Mass diff 0.001 (0 ppm), Formula C6HBr2"
+231.83296	320305
+232.84087	470732
+233.83095	240753
+234.83879	430977
+235.79599	380988
+236.79498	361930
+237.79392	189018
+266.91898	47302
+309.76074	296863
+311.75867	872982
+312.7623	63599
+313.75662	850414
+314.7597	56424
+315.75443	290341
+327.77106	72632
+329.76916	140519
+331.76715	104474
+340.77289	50995
+342.77084	42548
+388.67865	43675
+389.68674	68204
+390.67688	164742
+391.68457	239267
+392.67465	250100
+393.68256	349230
+394.67248	169308
+395.6803	223225
+396.67038	45660
+397.67822	50323
+416.68521	146641
+418.6828	563087
+420.68094	835452
+421.71463	40523
+422.67886	531641
+424.6766	127670
+467.59665	416957	"Theoretical m/z 467.598939, Mass diff 0.002 (4.89 ppm), SMILES C1=C(C(=C(C(=C1Br)Br)Br)Br)Br, Annotation [C6HBr5]+, Rule of HR False"
+469.5946	2055796
+470.59802	131115
+471.59247	4038278
+472.59586	251754
+473.59039	3891446
+474.59366	242854
+475.58832	1867185
+476.59128	117455
+477.58652	362771
+
+NAME: Hexabromobenzene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2475.3
+PRECURSORMZ: 551.5015
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6Br6
+INCHIKEY: CAYGQBVSOZLICD-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 109
+70.0774	169091
+71.0852	117573
+77.03824	45010
+78.91745	128847	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
+79.92524	48648
+80.91541	168003
+84.09302	179900
+85.1008	180936
+90.00967	323202
+90.91742	116693	"Theoretical m/z 90.918337, Mass diff 0 (0 ppm), Formula CBr"
+92.91537	113323
+98.10858	61470
+100.00514	65931
+114.91727	445211	"Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br"
+115.91622	547316
+116.91519	462798
+138.91713	120789	"Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br"
+140.93275	155174
+150.91702	222313	"Theoretical m/z 150.918337, Mass diff 0.001 (0 ppm), Formula C6Br"
+151.9248	236725
+152.91489	241055
+153.92279	225327
+154.3762	164479
+155.37514	483904
+155.87947	98391
+156.3741	491692
+156.87819	89981
+157.37315	167631
+159.83313	43840
+166.91197	103773
+168.90973	102105
+178.92296	65905
+180.92102	53284
+193.83514	182035
+194.83411	609633
+195.8331	995186
+196.33458	63680
+196.83205	641625
+197.33369	44786
+197.83098	195837
+205.83496	59984
+207.03134	45417
+207.83312	134058
+209.83095	50980
+229.83502	1272968
+230.83749	102584
+231.83295	2575582
+232.83542	214753
+233.83089	1259747
+234.83324	126863
+235.29242	46991
+235.79598	77126
+236.79509	51348
+273.75232	248066
+274.75119	607608
+275.75009	774888
+276.74912	580335
+277.74814	220875
+308.75287	230265	"Theoretical m/z 308.755011, Mass diff 0.002 (0 ppm), Formula C6Br3"
+309.76114	68378
+310.75088	685518
+311.75922	176555
+312.74878	660256
+313.75717	185911
+314.7468	229888
+315.75491	64364
+387.67099	267038
+389.66898	1014147
+390.67212	74839
+391.66696	1611999
+392.67084	103202
+393.66498	1097852
+394.66901	69515
+395.6626	319548
+405.66373	87579
+407.66153	161502
+408.67001	57538
+409.65958	123026
+418.68265	143928
+420.681	194887
+422.67877	141510
+466.58829	98377
+467.59589	82715
+468.58667	453001
+469.59445	499028
+470.5845	903311
+471.59241	963435
+472.58224	852208
+473.59033	929912
+474.57974	401928
+475.58816	442234
+476.5766	59911
+477.58655	80551
+496.59314	142228
+498.59091	265700
+500.5889	266535
+502.58701	131329
+545.50775	231656	"Theoretical m/z 545.509461, Mass diff 0.002 (3.14 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br, Annotation [C6Br6]+, Rule of HR False"
+547.50568	1396324
+548.50922	92247
+549.50366	3364383
+550.50714	218832
+551.50153	4362586
+552.50488	264336
+553.49945	3040230
+554.50311	176639
+555.4975	1161256
+556.50134	73336
+557.49524	146273
+
+NAME: 2,3,4,5,6-Pentabromobenzyl alcohol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2726
+PRECURSORMZ: 500.577
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H3Br5O
+INCHIKEY: KKWHDMUCBWSKGL-UHFFFAOYSA-N
+INCHI: 
+SMILES: C(C1=C(C(=C(C(=C1Br)Br)Br)Br)Br)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 195
+71.08522	25616
+73.04649	16313
+74.01475	2282	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+78.04608	7067
+79.92528	13188
+80.06167	2245
+80.91543	10298
+81.52651	2275
+84.09302	3510
+85.00695	24237	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.1008	62605
+86.01469	17134	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+89.03819	3020
+93.94089	4180
+95.08513	15319
+95.93884	2751
+96.09293	9393
+96.99341	4190
+97.06442	5928
+97.10078	24815
+98.07225	4255
+98.10859	40128
+100.11984	5447
+102.04596	8202
+104.0616	15506
+105.06945	5918
+106.04088	20615
+107.04869	6117
+109.10073	6901
+111.04359	2415
+111.11633	6357
+112.12415	5914
+118.93076	3818
+118.99738	4788
+119.08495	2554
+120.97665	3137
+121.06422	8149
+122.03567	7677
+122.10838	11228
+124.06261	2664
+124.12405	2748
+125.13191	8503
+126.13967	2475
+126.90338	8509
+128.00171	4690
+133.01291	2140
+133.06432	7303
+134.07201	2733
+137.00775	3042
+138.10321	2594
+141.92673	8487
+142.94852	5531	"Theoretical m/z 142.949637, Mass diff 0.001 (0 ppm), Formula C5H4Br"
+143.08489	4965
+144.05608	2765
+145.06413	9472
+149.02261	14037
+150.13954	3030
+151.02336	7458
+151.92488	16459
+153.92274	21388
+155.08469	8248
+161.13165	4051
+162.3828	5478
+163.14719	7919
+163.38202	5556
+163.92462	6141
+164.93269	45745	"Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
+164.94814	2236
+164.98463	4569
+165.16293	5501
+165.92281	13452
+165.991	2888
+166.07683	6344
+166.93069	42865
+167.0331	7689
+167.08453	9440
+171.01305	2962
+173.94894	6602
+181.06381	2391
+183.07953	3154
+184.0873	3495
+188.04585	2350
+189.05373	3233
+189.16255	4409
+192.09244	2423
+192.97934	11310
+193.19428	3073
+198.97412	2497
+200.97211	3350
+202.07663	2321
+207.03137	21803
+210.98988	4136
+211.98912	5074
+212.98665	5264
+213.08998	9381
+213.99799	2275
+217.19392	2413
+219.20966	3345
+229.00032	4669
+229.83487	18142
+231.83286	41296
+232.84097	14347
+233.22525	4798
+233.83093	28689
+234.83899	3354
+239.09381	4595
+239.17848	3662
+242.84291	3537	"Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2"
+243.85065	8855
+244.85846	22057	"Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2"
+245.84869	14295
+246.85648	24380
+247.84634	8739
+248.85452	7354
+251.85881	2434
+253.01553	3170
+265.01865	3068
+268.97723	4183
+278.88248	4366
+280.88065	3444
+284.0296	5198
+287.0051	3805
+300.05957	7390
+310.75073	10910
+311.75867	27214
+312.74808	8229	"Theoretical m/z 312.749926, Mass diff 0.001 (0 ppm), Formula C5Br3O"
+313.75674	21364
+315.77182	8147
+322.76877	25260	"Theoretical m/z 322.770105, Mass diff 0.001 (4.14 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)Br, Annotation [C7H5Br3-3H]+, Rule of HR True"
+324.76642	77547
+325.77496	10598
+326.76413	80459	"Theoretical m/z 326.765576, Mass diff 0.001 (0 ppm), Formula C6H2Br3O"
+327.772	4648
+328.76248	19904
+329.0134	9134
+329.76874	8175
+340.76099	8000
+342.01657	5732
+346.08563	5458
+368.79257	7644
+369.78207	4190
+370.79175	3156
+386.99991	4244
+389.66888	6198
+391.02826	2605
+391.68396	35056
+393.68246	24963
+394.78925	7896
+395.68002	16775
+396.78711	31115
+398.78516	36902
+399.00287	3139
+400.67932	5489	"Theoretical m/z 400.680627, Mass diff 0.001 (3.26 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)C, Annotation [C7H4Br4-3H]+, Rule of HR True"
+400.78268	6331
+401.68646	5631
+402.67676	27703
+403.03113	6277
+403.68469	25289
+404.67459	61363	"Theoretical m/z 404.676088, Mass diff 0.001 (0 ppm), Formula C6HBr4O"
+405.08093	4225
+405.68265	56465
+406.08264	3270
+406.67236	51678
+407.67996	35051
+408.68805	11131
+409.67783	5647
+415.03528	4144
+420.66919	6325
+421.6774	7838
+423.67529	3482
+429.08676	10109
+444.70407	7225
+446.70264	38055
+447.34491	4570
+448.34836	5852
+448.7005	46793
+450.69842	35036
+452.69598	6655
+472.699	32926
+473.59164	4567
+474.69717	140044
+475.70007	6836
+476.69531	212276
+477.69846	21711
+478.69312	114165
+479.69635	17491
+480.69134	33788
+482.60236	23731
+483.60962	5027
+484.59994	33489	"Theoretical m/z 484.60225, Mass diff 0.002 (0 ppm), Formula C6H2Br5O"
+485.60779	17657
+486.59839	30758
+487.60562	17996
+488.59601	16229
+498.57925	6095
+
+NAME: 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2834.1
+PRECURSORMZ: 537.39209
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H18Br4O2
+INCHIKEY: HVDXCGSGEQKWGB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCC(CC)COC(=O)C1=CC(=C(C(=C1Br)Br)Br)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 114
+70.07741	318443	"Theoretical m/z 70.077704, Mass diff 0 (4.19 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
+71.08522	70004	"Theoretical m/z 71.085529, Mass diff 0 (4.35 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
+72.08856	8585
+74.01481	9923	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+77.03825	9696	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.91748	15626	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
+79.0539	622032	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+79.92529	19025
+80.06171	114970	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
+80.91544	29513
+81.06956	103410	"Theoretical m/z 81.069878, Mass diff 0 (-3.92 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+81.92325	22520
+82.07737	95876	"Theoretical m/z 82.077702, Mass diff 0 (4.04 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False"
+83.08517	404262	"Theoretical m/z 83.085527, Mass diff 0 (4.29 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True"
+84.09302	349909	"Theoretical m/z 84.093352, Mass diff 0 (3.95 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False"
+88.03035	10634	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+94.04093	34047	"Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08513	40198	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.10078	19932	"Theoretical m/z 97.101175, Mass diff 0 (4.06 ppm), SMILES CCCC(C)CC, Annotation [C7H16-3H]+, Rule of HR True"
+98.03587	10253
+98.07221	11273
+98.10859	39750	"Theoretical m/z 98.109, Mass diff 0 (4.18 ppm), SMILES CCCCCCC, Annotation [C7H16-2H]+, Rule of HR False"
+99.11639	24621	"Theoretical m/z 99.116825, Mass diff 0 (4.39 ppm), SMILES CCCCCCC, Annotation [C7H16-H]+, Rule of HR True"
+109.10075	13614	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+111.11632	16623	"Theoretical m/z 111.117375, Mass diff 0.001 (0 ppm), Formula C8H15"
+112.12416	93634
+117.06934	27784	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
+119.08499	9567	"Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11"
+120.09282	14681
+121.10061	9299	"Theoretical m/z 121.101725, Mass diff 0.001 (0 ppm), Formula C9H13"
+123.07994	12083	"Theoretical m/z 123.08099, Mass diff 0.001 (0 ppm), Formula C8H11O"
+123.11626	28305	"Theoretical m/z 123.117375, Mass diff 0.001 (0 ppm), Formula C9H15"
+131.08493	9667	"Theoretical m/z 131.086075, Mass diff 0.001 (0 ppm), Formula C10H11"
+133.10052	10519	"Theoretical m/z 133.101725, Mass diff 0.001 (0 ppm), Formula C10H13"
+136.08768	8524	"Theoretical m/z 136.088815, Mass diff 0.001 (0 ppm), Formula C9H12O"
+147.0797	16825	"Theoretical m/z 147.08099, Mass diff 0.001 (0 ppm), Formula C10H11O"
+147.1161	18154	"Theoretical m/z 147.117375, Mass diff 0.001 (0 ppm), Formula C11H15"
+149.02261	25592
+149.13176	10617	"Theoretical m/z 149.133026, Mass diff 0.001 (0 ppm), Formula C11H17"
+151.9248	148907
+152.06136	17678
+152.93262	11982	"Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
+153.92281	135337
+154.9303	18810
+177.1628	8978
+178.07689	10552	"Theoretical m/z 178.07825, Mass diff 0.001 (0 ppm), Formula C14H10"
+183.07953	10063	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
+184.08731	14498
+191	21788
+192.97928	22249
+193.10013	13121	"Theoretical m/z 193.101725, Mass diff 0.001 (0 ppm), Formula C15H13"
+207.03139	69176
+208.03058	9831
+210.98993	9028
+212.96906	10278
+230.00003	8804
+230.84293	12510	"Theoretical m/z 230.844499, Mass diff 0.001 (0 ppm), Formula C6HBr2"
+231.85121	33718
+232.84076	119033
+233.84889	75524
+248.98724	13362	"Theoretical m/z 248.991502, Mass diff 0.004 (0 ppm), Formula C12H10BrO"
+251.85895	12644
+253.85689	13088
+255.01239	8287
+258.83777	46963	"Theoretical m/z 258.839414, Mass diff 0.001 (0 ppm), Formula C7HBr2O"
+260.83569	35950
+269.97647	12596
+281.04987	44776	"Theoretical m/z 281.054102, Mass diff 0.004 (0 ppm), Formula C14H18BrO"
+282.04983	18123
+283.02911	17395	"Theoretical m/z 283.033367, Mass diff 0.004 (0 ppm), Formula C13H16BrO2"
+302.76538	9315	"Theoretical m/z 302.765576, Mass diff 0 (0 ppm), Formula C4H2Br3O"
+309.76092	80498
+311.75873	182834
+313.75674	199078
+315.75461	74533
+325.98535	8172
+327.03381	15957
+329.7688	44441
+331.76685	37206
+338.76321	93015
+340.76111	261045
+341.01605	8734
+341.7645	25672
+342.01584	10904
+342.75906	240892	"Theoretical m/z 342.760491, Mass diff 0.001 (0 ppm), Formula C6H2Br3O2"
+342.99542	9652
+343.76218	10447
+344.75745	99622	"Theoretical m/z 344.755011, Mass diff -0.003 (0 ppm), Formula C9Br3"
+356.75671	30397	"Theoretical m/z 356.755011, Mass diff -0.002 (0 ppm), Formula C10Br3"
+357.76453	17526
+358.75382	30856
+359.76218	19585
+360.76947	22540
+361.76004	8228
+372.76981	19345
+390.67718	24827
+392.67456	34240	"Theoretical m/z 392.676088, Mass diff 0.001 (0 ppm), Formula C5HBr4O"
+394.67258	19961
+416.67267	116727
+418.67078	425164
+419.67401	21342
+420.6695	806666	"Theoretical m/z 420.671003, Mass diff 0.001 (0 ppm), Formula C6HBr4O2"
+421.67218	54466
+422.66666	457597
+423.66971	18313
+424.66452	87355
+433.67691	23723
+435.6741	118283
+436.68195	60570
+437.67206	198489
+438.67978	88196
+439.67007	113985
+440.6774	55242
+441.66779	16629
+
+NAME: syn-Dechlorane plus
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3373.9
+PRECURSORMZ: 574.75336
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12Cl12
+INCHIKEY: UGQQAJOWXNCOPY-HYXMNYRASA-N
+INCHI: 
+SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 161
+70.07684	121577
+73.0459	119652
+77.03762	317475	"Theoretical m/z 77.039125, Mass diff 0.001 (0 ppm), Formula C6H5"
+78.04545	158730
+79.05325	1215057
+80.06102	325096
+81.06889	430180
+82.94392	128942
+84.94098	107545
+91.05312	663738	"Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7"
+93.06879	197406	"Theoretical m/z 93.070425, Mass diff 0.001 (0 ppm), Formula C7H9"
+95.08436	207957	"Theoretical m/z 95.086075, Mass diff 0.001 (0 ppm), Formula C7H11"
+96.99263	162573
+105.06861	338356
+106.9436	129099	"Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
+107.08418	249451
+108.94069	129528
+113.03717	131809	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
+115.05276	116284	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.9045	191020	"Theoretical m/z 116.906558, Mass diff 0.002 (0 ppm), Formula CCl3"
+118.90147	214975
+132.95902	121303	"Theoretical m/z 132.96118, Mass diff 0.002 (0 ppm), Formula C5H3Cl2"
+133.01183	215529
+136.0056	138251
+139.0524	149868	"Theoretical m/z 139.054775, Mass diff 0.002 (0 ppm), Formula C11H7"
+140.90413	185155	"Theoretical m/z 140.906558, Mass diff 0.002 (0 ppm), Formula C3Cl3"
+141.06799	108069	"Theoretical m/z 141.070425, Mass diff 0.002 (0 ppm), Formula C11H9"
+142.90117	253554
+146.99767	111897	"Theoretical m/z 147.000153, Mass diff 0.002 (0 ppm), Formula C9H4Cl"
+149.02138	385243
+152.06009	90662
+156.95863	103809	"Theoretical m/z 156.96118, Mass diff 0.002 (0 ppm), Formula C7H3Cl2"
+158.9556	164724	"Theoretical m/z 158.953508, Mass diff -0.003 (0 ppm), Formula C4H6Cl3"
+162.02094	152013
+164.9469	117900
+165.06764	202876	"Theoretical m/z 165.070425, Mass diff 0.002 (0 ppm), Formula C13H9"
+166.07104	97827
+169.96622	430515
+171.96326	282425
+179.96173	159082
+181.92421	159782
+182.97386	512701	"Theoretical m/z 182.976831, Mass diff 0.002 (0 ppm), Formula C9H5Cl2"
+183.98163	150679
+184.9709	301155	"Theoretical m/z 184.969158, Mass diff -0.002 (0 ppm), Formula C6H8Cl3"
+190.91907	196168	"Theoretical m/z 190.922208, Mass diff 0.003 (0 ppm), Formula C7H2Cl3"
+192.93475	373347	"Theoretical m/z 192.937858, Mass diff 0.003 (0 ppm), Formula C7H4Cl3"
+192.97778	443427
+194.93184	380763	"Theoretical m/z 194.930186, Mass diff -0.002 (0 ppm), Formula C4H7Cl4"
+194.99338	405506
+195.9814	238565
+197.97848	154390
+199.0282	232878	"Theoretical m/z 199.031453, Mass diff 0.003 (0 ppm), Formula C13H8Cl"
+200.036	93916
+200.87999	397555
+201.04388	128638	"Theoretical m/z 201.047103, Mass diff 0.003 (0 ppm), Formula C13H10Cl"
+201.88774	99709
+202.87717	542066
+203.92694	405096
+204.87413	267565
+204.93466	350736	"Theoretical m/z 204.937858, Mass diff 0.003 (0 ppm), Formula C8H4Cl3"
+205.9239	393712
+206.93173	349358
+207.02969	443681
+207.92081	146199
+208.02925	128263
+208.92889	189559
+213.88768	493086
+214.89575	107046
+215.88475	605512
+216.93446	410758	"Theoretical m/z 216.937858, Mass diff 0.003 (0 ppm), Formula C9H4Cl3"
+217.8818	321834
+217.94228	112559
+218.93164	458068
+219.93948	108482
+220.92859	240590
+226.8954	2812339
+227.89825	233863
+228.89246	3665325
+229.94218	378791
+230.88948	2021842
+230.95006	155584
+231.93918	256320
+232.88649	543787
+232.94717	168917
+234.8407	2151432
+235.00449	332271	"Theoretical m/z 235.008131, Mass diff 0.003 (0 ppm), Formula C13H9Cl2"
+235.84854	2125651
+236.01276	136399
+236.83769	3594746
+237.00156	195117	"Theoretical m/z 237.000458, Mass diff -0.002 (0 ppm), Formula C10H12Cl3"
+237.84567	3432387
+238.83472	2621838
+238.84842	258488
+239.84264	2418048
+239.90321	133564
+240.83176	1006440
+240.91104	516662
+241.83975	721093
+242.90797	574578	"Theoretical m/z 242.906864, Mass diff -0.002 (0 ppm), Formula C5H8Cl5"
+243.8365	125106
+243.91153	115580
+244.90506	305341
+247.84843	117566
+248.85622	185943
+249.84543	106213
+250.85336	350384
+252.8504	240115
+252.91081	1158163	"Theoretical m/z 252.914536, Mass diff 0.003 (0 ppm), Formula C9H5Cl4"
+253.01346	261197
+254.90781	1260972
+255.91135	92264
+256.90485	614979
+258.90182	91318
+260.85617	270618
+261.86408	326484
+262.85312	553234	"Theoretical m/z 262.852241, Mass diff -0.001 (0 ppm), Formula C4H5Cl6"
+263.86112	463060
+264.8501	473995
+264.86893	122586
+265.85849	307586
+266.8472	153524
+266.90778	294748
+266.92621	343180	"Theoretical m/z 266.930186, Mass diff 0.003 (0 ppm), Formula C10H7Cl4"
+268.92362	287022
+268.97501	237254
+269.80924	4513440
+270.81238	233865
+270.9202	135969
+270.98093	444474	"Theoretical m/z 270.984808, Mass diff 0.003 (0 ppm), Formula C13H10Cl3"
+271.02393	535681
+271.80621	9008834
+272.80939	448887
+272.97824	286940	"Theoretical m/z 272.977136, Mass diff -0.002 (0 ppm), Formula C10H13Cl4"
+273.80325	7091239
+274.80643	272970
+275.80017	2746936
+276.80368	93854
+276.86893	138976	"Theoretical m/z 276.867891, Mass diff -0.002 (0 ppm), Formula C5H7Cl6"
+277.79724	701726
+281.04755	1500184
+283.02686	507208
+294.95709	1397404	"Theoretical m/z 294.961486, Mass diff 0.004 (0 ppm), Formula C12H11Cl4"
+295.96063	160819
+296.9541	1761755
+297.95718	197300
+298.95117	791013
+299.95477	110616
+300.94797	177077
+306.93881	90737	"Theoretical m/z 306.937605, Mass diff 0.001 (3.93 ppm), SMILES C1(=C(C2(C(CC)C(C)C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C10H11Cl5+H]+, Rule of HR True"
+306.95688	415186	"Theoretical m/z 306.961486, Mass diff 0.004 (0 ppm), Formula C13H11Cl4"
+308.95401	434092
+310.95081	242213
+342.93308	269588
+344.92993	476246
+346.92682	300170
+494.81128	123007	"Theoretical m/z 494.813575, Mass diff 0.002 (0 ppm), Formula C14H12Cl9"
+530.78851	91083	"Theoretical m/z 530.789686, Mass diff 0.001 (2.22 ppm), SMILES C2(=C(C3(C(CCC1CC(C(C1Cl)(Cl)Cl)Cl)CC2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C14H12Cl10+H]+, Rule of HR True"
+532.78491	175109
+534.78272	118271
+566.76446	106623
+568.76202	131642
+
+NAME: anti-Dechlorane plus
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3412.9
+PRECURSORMZ: 651.70978
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12Cl12
+INCHIKEY: UGQQAJOWXNCOPY-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 162
+77.03762	347844	"Theoretical m/z 77.039125, Mass diff 0.001 (0 ppm), Formula C6H5"
+79.05325	1325458
+80.06107	374488
+81.0689	279727
+82.94395	152131
+84.94102	134245
+85.10013	125367
+89.03748	100636	"Theoretical m/z 89.039125, Mass diff 0.001 (0 ppm), Formula C7H5"
+91.05312	648316	"Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7"
+93.06876	244077	"Theoretical m/z 93.070425, Mass diff 0.001 (0 ppm), Formula C7H9"
+95.08437	126550	"Theoretical m/z 95.086075, Mass diff 0.001 (0 ppm), Formula C7H11"
+96.99262	95086
+99.0217	102534	"Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
+105.0686	213650
+106.94366	91896	"Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
+107.08419	328065
+108.94075	123656
+113.03715	193478	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
+115.05278	158048	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.90443	233751	"Theoretical m/z 116.906558, Mass diff 0.002 (0 ppm), Formula CCl3"
+118.90161	235708
+126.04479	125185
+132.92117	103522
+133.01184	178375
+136.00566	143049
+139.05254	124821	"Theoretical m/z 139.054775, Mass diff 0.002 (0 ppm), Formula C11H7"
+140.90411	244075	"Theoretical m/z 140.906558, Mass diff 0.002 (0 ppm), Formula C3Cl3"
+141.06815	92106	"Theoretical m/z 141.070425, Mass diff 0.002 (0 ppm), Formula C11H9"
+142.90109	252899
+149.02142	325925
+149.04292	305770
+156.95854	145076	"Theoretical m/z 156.96118, Mass diff 0.002 (0 ppm), Formula C7H3Cl2"
+158.95577	159958	"Theoretical m/z 158.953508, Mass diff -0.003 (0 ppm), Formula C4H6Cl3"
+162.02097	167731
+164.94682	119738
+165.06766	246995	"Theoretical m/z 165.070425, Mass diff 0.002 (0 ppm), Formula C13H9"
+166.90091	188480	"Theoretical m/z 166.898886, Mass diff -0.003 (0 ppm), Formula C2H3Cl4"
+168.91664	106791
+169.96626	479280
+170.9742	142400	"Theoretical m/z 170.976831, Mass diff 0.002 (0 ppm), Formula C8H5Cl2"
+171.96326	326462
+172.97116	135323	"Theoretical m/z 172.969158, Mass diff -0.003 (0 ppm), Formula C5H8Cl3"
+175.14578	98639
+179.927	107977
+181.92421	156542
+182.97391	506534	"Theoretical m/z 182.976831, Mass diff 0.002 (0 ppm), Formula C9H5Cl2"
+183.9773	154013
+184.97089	352798	"Theoretical m/z 184.969158, Mass diff -0.002 (0 ppm), Formula C6H8Cl3"
+190.91922	207322	"Theoretical m/z 190.922208, Mass diff 0.002 (0 ppm), Formula C7H2Cl3"
+190.99854	205997
+192.93492	433121	"Theoretical m/z 192.937858, Mass diff 0.002 (0 ppm), Formula C7H4Cl3"
+192.97777	511636
+194.93176	296353	"Theoretical m/z 194.930186, Mass diff -0.002 (0 ppm), Formula C4H7Cl4"
+194.99341	263939
+195.98161	258602
+197.97862	146582
+199.02829	178834	"Theoretical m/z 199.031453, Mass diff 0.003 (0 ppm), Formula C13H8Cl"
+200.03633	107025
+200.88008	404969
+201.04401	130815	"Theoretical m/z 201.047103, Mass diff 0.003 (0 ppm), Formula C13H10Cl"
+202.87701	526023
+203.9268	434921
+204.87412	257917
+204.93469	346863	"Theoretical m/z 204.937858, Mass diff 0.003 (0 ppm), Formula C8H4Cl3"
+205.9238	376900
+206.9317	374107
+207.02968	621695
+207.92084	142270
+208.02925	122562
+208.92882	206765
+209.00891	159998
+213.88777	487101
+215.88478	608882
+216.93451	457963	"Theoretical m/z 216.937858, Mass diff 0.003 (0 ppm), Formula C9H4Cl3"
+217.88193	291168
+218.93156	499607
+219.93947	117085
+220.9472	214597
+226.89539	1731947
+227.90356	187245
+228.89246	2259328
+229.89497	335505
+230.88946	1236422
+230.94992	144540	"Theoretical m/z 230.953508, Mass diff 0.003 (0 ppm), Formula C10H6Cl3"
+231.93938	230110
+232.88649	221469
+232.94705	186628
+234.84068	2267362
+235.00474	322433	"Theoretical m/z 235.008131, Mass diff 0.003 (0 ppm), Formula C13H9Cl2"
+235.84862	1894566
+236.01257	149491
+236.83772	3687928
+237.00146	195862	"Theoretical m/z 237.000458, Mass diff -0.002 (0 ppm), Formula C10H12Cl3"
+237.84567	3221049
+238.0096	97380
+238.83473	2670109
+238.84862	313013
+238.89529	112884	"Theoretical m/z 238.898886, Mass diff 0.003 (0 ppm), Formula C8H3Cl4"
+239.84265	2181064
+239.90288	124465
+240.83176	1030940
+240.91096	475960
+241.8396	655259
+241.90006	166718
+242.82887	125705
+242.90805	459309	"Theoretical m/z 242.906864, Mass diff -0.002 (0 ppm), Formula C5H8Cl5"
+243.83705	104614
+244.90546	204262
+247.84843	97526
+248.85602	196358
+249.84528	196808
+250.85339	351505
+251.84242	120477
+252.85019	272259
+252.91083	843802	"Theoretical m/z 252.914536, Mass diff 0.003 (0 ppm), Formula C9H5Cl4"
+253.01347	266356
+254.90776	848786
+256.90491	376110
+260.85608	240124
+261.86404	272058
+262.85318	370521	"Theoretical m/z 262.852241, Mass diff -0.001 (0 ppm), Formula C4H5Cl6"
+263.86112	499178
+264.85037	360630
+264.91104	118661	"Theoretical m/z 264.914536, Mass diff 0.003 (0 ppm), Formula C10H5Cl4"
+265.85803	314372
+266.90778	249484
+267.85495	95547
+268.92319	214220	"Theoretical m/z 268.92198, Mass diff 0.001 (4.5 ppm), SMILES CC1CC(C(C1(CCl)Cl)(Cl)Cl)Cl, Annotation [C7H9Cl5+H]+, Rule of HR True"
+268.97507	197394
+269.80924	4692542
+270.81259	254156
+270.96256	105335	"Theoretical m/z 270.961486, Mass diff -0.002 (0 ppm), Formula C10H11Cl4"
+270.9808	446690	"Theoretical m/z 270.984808, Mass diff 0.003 (0 ppm), Formula C13H10Cl3"
+271.0239	291444
+271.80618	9031055
+272.80939	444491
+272.97806	333790	"Theoretical m/z 272.977136, Mass diff -0.001 (0 ppm), Formula C10H13Cl4"
+273.80325	7211486
+274.80667	380458
+274.8718	105023
+274.97507	101364
+275.8002	3072286
+276.8038	150698
+276.86902	181516	"Theoretical m/z 276.867891, Mass diff -0.002 (0 ppm), Formula C5H7Cl6"
+277.79724	735910
+278.86505	106774
+279.79468	92880
+281.04755	279748
+292.94052	108740	"Theoretical m/z 292.945836, Mass diff 0.005 (0 ppm), Formula C12H9Cl4"
+294.95715	804252	"Theoretical m/z 294.961486, Mass diff 0.004 (0 ppm), Formula C12H11Cl4"
+296.9541	902866
+297.95718	100795
+298.95105	442892
+306.95685	488746	"Theoretical m/z 306.961486, Mass diff 0.004 (0 ppm), Formula C13H11Cl4"
+308.95386	541435
+310.95138	244700
+328.91809	102305
+330.91412	145295	"Theoretical m/z 330.914841, Mass diff 0 (0 ppm), Formula C9H13Cl6"
+342.9332	424572
+344.92999	603319
+346.92694	323697
+532.78455	135726
+
+NAME: alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1992.5
+PRECURSORMZ: 348.84259
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H12Br4
+INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1CC(C(CC1C(CBr)Br)Br)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 42
+71.08522	43169	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+77.03825	326332	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.0461	131477	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.0539	1265664	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+80.05727	138725
+80.91543	42965
+81.06956	205704	"Theoretical m/z 81.069878, Mass diff 0 (-3.92 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+81.92323	30616
+84.09303	33375	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+85.10081	75057	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+92.93308	29706	"Theoretical m/z 92.933437, Mass diff 0 (3.84 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True"
+94.93102	30169
+95.04874	30190
+95.08513	40749	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+103.05379	108740	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.93298	27951	"Theoretical m/z 104.933435, Mass diff 0 (4.33 ppm), SMILES CCBr, Annotation [C2H5Br-3H]+, Rule of HR True"
+105.06944	2695383	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.0728	398661
+106.94859	77967	"Theoretical m/z 106.949085, Mass diff 0 (4.63 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True"
+107.08505	566915	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.08842	54320
+108.94659	51947
+118.94859	90792	"Theoretical m/z 118.949083, Mass diff 0 (4.14 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True"
+120.94646	75813
+132.96419	42386	"Theoretical m/z 132.964731, Mass diff 0.001 (4.07 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True"
+134.96214	30171
+144.9641	39749	"Theoretical m/z 144.964736, Mass diff 0.001 (4.39 ppm), SMILES CC(C)C(C)Br, Annotation [C5H11Br-5H]+, Rule of HR True"
+146.9621	38228
+156.96394	37609	"Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br"
+158.96191	48936
+184.99512	1252858	"Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br"
+185.99846	116161
+186.99306	1321577
+187.99646	113133
+189.00867	98235
+207.03143	29632
+264.92108	773799	"Theoretical m/z 264.922204, Mass diff 0.001 (4.24 ppm), SMILES CCC1CCC(C(C1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True"
+265.92395	62301
+266.91901	1507139
+267.922	124017
+268.91693	745628
+269.92014	63252
+
+NAME: beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2006.1
+PRECURSORMZ: 342.99554
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H12Br4
+INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1CC(C(CC1C(CBr)Br)Br)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 43
+70.0774	91262	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.0852	64765	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+77.03824	309442	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04609	121541	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05389	1208354	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+79.92528	29496
+80.05721	121224
+80.91542	28784
+81.06955	202344	"Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+81.92324	37704
+84.09302	73523	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+85.10081	144133	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+94.93102	28288
+95.04875	25405
+95.08511	33222	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+99.11639	29074
+103.05377	92315	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.0616	33932	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+104.93298	28349	"Theoretical m/z 104.933435, Mass diff 0 (4.33 ppm), SMILES CCBr, Annotation [C2H5Br-3H]+, Rule of HR True"
+105.06943	2526422	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07278	369887
+106.9486	72553	"Theoretical m/z 106.949085, Mass diff 0 (4.53 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True"
+107.08505	525094	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.08836	45448
+108.94653	44281
+118.94856	87723	"Theoretical m/z 118.949083, Mass diff 0.001 (4.39 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True"
+120.94649	75654
+132.96416	44573	"Theoretical m/z 132.964731, Mass diff 0.001 (4.29 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True"
+144.96396	42044
+146.96194	40152
+156.96402	38725	"Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br"
+158.96194	51719
+184.99512	1152243	"Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br"
+185.99846	109749
+186.99306	1226854
+187.99638	109683
+189.00874	93079
+264.92108	751806	"Theoretical m/z 264.922204, Mass diff 0.001 (4.24 ppm), SMILES CCC1CCC(C(C1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True"
+265.92377	59898
+266.91898	1452633
+267.92191	121757
+268.91693	717188
+269.91977	62485
+
+NAME: 1,2,5,6-Tetrabromocyclooctane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2074.8
+PRECURSORMZ: 415.03531
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H12Br4
+INCHIKEY: RZLXIANUDLLFHN-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1CC(C(CCC(C1Br)Br)Br)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 42
+70.07742	53827	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+77.03824	539150	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.0461	229130	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05389	2775783	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+80.05724	246002
+80.91541	49969
+81.92322	45662
+84.09302	47339	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+85.1008	129307	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+92.93307	51698	"Theoretical m/z 92.933437, Mass diff 0 (3.95 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True"
+94.93097	49008
+95.04876	66095
+95.08513	81434	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+103.0538	208651	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06158	49923	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06944	4438127	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07724	784042	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
+106.9486	82869	"Theoretical m/z 106.949085, Mass diff 0 (4.53 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True"
+107.08505	562594	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.08843	50714
+108.94661	52005
+118.94855	272922	"Theoretical m/z 118.949083, Mass diff 0.001 (4.48 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True"
+120.94649	240374
+132.96416	111210	"Theoretical m/z 132.964731, Mass diff 0.001 (4.29 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True"
+134.96211	63073
+144.96405	94596	"Theoretical m/z 144.964736, Mass diff 0.001 (4.73 ppm), SMILES CCC(CC)Br, Annotation [C5H11Br-5H]+, Rule of HR True"
+146.96196	78765
+156.964	221765	"Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br"
+158.96191	271160
+160.97751	49477
+184.99512	1356464	"Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br"
+185.9985	131111
+186.99303	1372720
+187.99631	129100
+264.92105	500790	"Theoretical m/z 264.922204, Mass diff 0.001 (4.36 ppm), SMILES C1CCCC(C(CC1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True"
+266.91901	984060
+267.92178	80651
+268.9169	486067
+344.84644	52034
+346.84457	158230
+348.84253	163181
+350.84058	54785
+
+NAME: 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2836.8
+PRECURSORMZ: 539.73718
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H12Br2Cl6
+INCHIKEY: OZQOUGTVRWVFRK-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1CC(C(C(C(C(C1)(Br)Br)(C2C=CC=C2)Cl)(Cl)Cl)(Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 267
+70.0775	36843	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.08532	32652	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+72.98374	33115	"Theoretical m/z 72.983954, Mass diff 0 (2.94 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True"
+75.02275	69263	"Theoretical m/z 75.022925, Mass diff 0 (2.34 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-5H]+, Rule of HR True"
+77.03835	427388	"Theoretical m/z 77.038575, Mass diff 0 (2.93 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-3H]+, Rule of HR True"
+78.0462	111060	"Theoretical m/z 78.046401, Mass diff 0 (2.57 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-2H]+, Rule of HR False"
+78.91756	48710	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
+79.92537	51239
+80.04916	227324
+80.91553	45362
+81.92333	66890
+82.53448	29250
+82.9447	76448	"Theoretical m/z 82.94498, Mass diff 0 (3.38 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
+84.94186	101152
+84.9837	47723	"Theoretical m/z 84.983954, Mass diff 0 (2.99 ppm), SMILES C=CCCCl, Annotation [C4H7Cl-5H]+, Rule of HR True"
+85.10091	82335	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+86.01479	29796	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02267	51688	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.03828	58855	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05396	2553510	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06178	872105	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06964	329061	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04106	30918
+94.96801	45447	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.04888	72053
+95.08527	109874	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+95.93898	26730
+96.03353	53578
+96.09306	26749	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
+96.98368	86875	"Theoretical m/z 96.983952, Mass diff 0 (2.81 ppm), SMILES C(=CCCCl)C, Annotation [C5H9Cl-7H]+, Rule of HR True"
+98.0148	53950
+99.02273	94866	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+99.51489	27352
+101.01502	108633	"Theoretical m/z 101.015252, Mass diff 0 (2.3 ppm), SMILES C(=CCCCl)C, Annotation [C5H9Cl-3H]+, Rule of HR True"
+103.05392	74230	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06959	759395	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07291	97504
+106.94456	79122	"Theoretical m/z 106.944984, Mass diff 0 (3.96 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-5H]+, Rule of HR True"
+107.08519	2636314	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+107.97576	34932
+108.08855	246961
+108.98357	125758	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+113.01496	144970	"Theoretical m/z 113.015255, Mass diff 0 (2.61 ppm), SMILES C=1C=CC(C=1)CCl, Annotation [C6H7Cl-H]+, Rule of HR True"
+114.02268	43741
+115.0305	80998	"Theoretical m/z 115.030905, Mass diff 0 (3.52 ppm), SMILES C=1C=CC(C=1)CCl, Annotation [C6H7Cl+H]+, Rule of HR True"
+115.05387	126227	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.90561	111953	"Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3"
+118.90268	202089
+118.94866	62720	"Theoretical m/z 118.949083, Mass diff 0 (3.55 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True"
+120.94662	153307
+122.99916	52323	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.01475	70793	"Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl"
+126.04592	69934
+127.03049	92006	"Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl"
+129.06941	32484	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+129.93674	40430
+131.93378	33845
+132.9836	115633	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.01308	137577
+134.95721	61960
+136.00702	60089
+137.00795	28849
+138.04616	43594
+139.05373	110050	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.90547	123920	"Theoretical m/z 140.906005, Mass diff 0.001 (3.8 ppm), SMILES CC(C(Cl)Cl)Cl, Annotation [C3H5Cl3-5H]+, Rule of HR True"
+141.04607	212237	"Theoretical m/z 141.047103, Mass diff 0 (0 ppm), Formula C8H10Cl"
+142.90256	121215
+143.04318	69644
+144.89961	93103
+144.96429	53550	"Theoretical m/z 144.965287, Mass diff 0 (0 ppm), Formula C5H6Br"
+146.96222	54476
+146.99898	97686	"Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl"
+148.0069	62154
+149.02277	143024
+151.02356	42398
+152.06151	44444
+152.93275	29199	"Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
+153.0692	31036	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+156.96002	100112	"Theoretical m/z 156.960631, Mass diff 0.001 (3.9 ppm), SMILES C=1C=CC(C=1)CC(Cl)Cl, Annotation [C7H8Cl2-5H]+, Rule of HR True"
+158.95705	129654
+160.00697	46709
+160.97267	67779
+162.02249	85117
+163.05374	60770	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.01944	40988
+164.9054	67038	"Theoretical m/z 164.90601, Mass diff 0.001 (3.7 ppm), SMILES C=CCC(C(Cl)Cl)Cl, Annotation [C5H7Cl3-7H]+, Rule of HR True"
+165.06926	183442	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
+166.0771	56923	"Theoretical m/z 166.07825, Mass diff 0.001 (0 ppm), Formula C13H10"
+166.90212	93787	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
+168.89944	76927
+168.95985	59125	"Theoretical m/z 168.96118, Mass diff 0.001 (0 ppm), Formula C8H3Cl2"
+169.96779	241162
+170.97563	74174	"Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2"
+171.96489	146480
+173.01459	126768	"Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl"
+175.03029	56987	"Theoretical m/z 175.031453, Mass diff 0.001 (0 ppm), Formula C11H8Cl"
+179.92876	47087
+180.96027	34798	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
+181.92563	67001
+182.97557	236746	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
+183.96506	28644
+183.9789	91760
+184.97261	273702	"Theoretical m/z 184.972715, Mass diff 0 (0.57 ppm), SMILES C(CCCl)CCBr, Annotation [C5H10BrCl+H]+, Rule of HR True"
+186.02245	49662
+187.01099	462033	"Theoretical m/z 187.012237, Mass diff 0.001 (0 ppm), Formula C8H12Br"
+188.01437	43471
+189.00894	348830
+190.921	139742	"Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
+191.00032	27786
+191.92879	41434
+192.91803	245041	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
+192.97958	264705
+193.9259	69167
+194.93375	169704	"Theoretical m/z 194.930186, Mass diff -0.004 (0 ppm), Formula C4H7Cl4"
+195.98338	169587
+196.97478	68272	"Theoretical m/z 196.973265, Mass diff -0.002 (0 ppm), Formula C6H11BrCl"
+197.98032	83034
+199.03012	171740	"Theoretical m/z 199.031453, Mass diff 0.001 (0 ppm), Formula C13H8Cl"
+200.03801	121944
+200.8819	80921	"Theoretical m/z 200.883236, Mass diff 0.001 (0 ppm), Formula C5HCl4"
+201.04575	132445	"Theoretical m/z 201.047103, Mass diff 0.001 (0 ppm), Formula C13H10Cl"
+202.07696	38945
+202.87907	103912
+203.92883	159649
+204.87607	48715
+204.93671	203731	"Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
+205.92575	198363
+206.9337	207046
+207.03166	117318
+207.92288	77467
+208.03075	43057
+208.93082	102328
+208.99115	180128	"Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2"
+209.01091	191665
+213.88969	157851
+214.89766	39351	"Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4"
+215.8868	220051
+216.93651	231415	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
+217.88388	109576
+217.94455	70213
+218.93362	218595
+219.94173	71412
+220.9723	192485	"Theoretical m/z 220.972715, Mass diff 0 (1.88 ppm), SMILES C=1C=CC(C=1)C(C(C)Br)Cl, Annotation [C8H10BrCl+H]+, Rule of HR True"
+222.96967	128059
+224.967	29715
+225.88982	36252
+226.89752	473594	"Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
+227.88655	89461
+228.89462	605177
+229.90244	93816
+229.94438	248027
+230.89171	424693
+230.95261	120072
+231.94136	180318
+232.84125	72774	"Theoretical m/z 232.836827, Mass diff -0.005 (0 ppm), Formula C3H4Br2Cl"
+232.94958	146792	"Theoretical m/z 232.949943, Mass diff 0 (0 ppm), Formula C6H12BrCl2"
+233.93855	50474
+233.99902	43540
+234.84305	759836	"Theoretical m/z 234.843709, Mass diff 0.001 (2.81 ppm), SMILES CCC(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C5H7Cl5-7H]+, Rule of HR True"
+234.98848	59326	"Theoretical m/z 234.988371, Mass diff 0 (0.46 ppm), SMILES C=1C=CC(C=1)C(C(CC)Br)Cl, Annotation [C9H12BrCl+H]+, Rule of HR True"
+235.00684	343889	"Theoretical m/z 235.008131, Mass diff 0.001 (0 ppm), Formula C13H9Cl2"
+235.85083	64156
+236.01477	226605
+236.83997	1263456
+237.00406	233045	"Theoretical m/z 237.000458, Mass diff -0.004 (0 ppm), Formula C10H12Cl3"
+237.84889	147159
+238.0123	130430
+238.83699	851043
+238.89758	71132	"Theoretical m/z 238.898345, Mass diff 0.001 (3.2 ppm), SMILES C=1C=CC(C=1)CC(C(Cl)Cl)(Cl)Cl, Annotation [C8H8Cl4-5H]+, Rule of HR True"
+239.00136	34895
+239.84601	106924
+239.90523	167667
+240.83402	285984
+240.89476	141966
+241.90247	93505
+242.83102	44204
+242.91054	123838
+242.95207	203447	"Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3"
+243.89954	48646
+244.94934	127488
+246.94634	45550
+247.85057	39658
+248.85875	81182	"Theoretical m/z 248.859359, Mass diff 0.001 (2.45 ppm), SMILES C=CCC(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C6H7Cl5-5H]+, Rule of HR True"
+249.84793	69206
+250.85568	184120
+251.84511	57940
+252.8526	137084
+252.91312	405592	"Theoretical m/z 252.914536, Mass diff 0.001 (0 ppm), Formula C9H5Cl4"
+253.91583	29826
+254.8497	53400
+254.91011	399724
+255.91362	30034
+256.9072	208979
+256.96765	31295	"Theoretical m/z 256.969158, Mass diff 0.001 (0 ppm), Formula C12H8Cl3"
+257.9758	53110
+258.90408	34470
+258.98422	85188	"Theoretical m/z 258.984808, Mass diff 0 (0 ppm), Formula C12H10Cl3"
+259.97247	52647
+260.85895	135394
+260.98096	68595	"Theoretical m/z 260.977136, Mass diff -0.004 (0 ppm), Formula C9H13Cl4"
+261.86645	451384
+262.85608	254253
+263.8635	747517
+264.85291	342079
+264.91351	202925	"Theoretical m/z 264.914536, Mass diff 0 (0 ppm), Formula C10H5Cl4"
+265.86054	910978
+265.92917	438229
+266.84967	71498
+266.91016	225231	"Theoretical m/z 266.910414, Mass diff 0 (0.95 ppm), SMILES C(CCBr)CC(C(Cl)Cl)Cl, Annotation [C6H10BrCl3+H]+, Rule of HR True"
+267.8577	160113
+267.92709	933010
+268.90714	177334
+268.96771	86893	"Theoretical m/z 268.969158, Mass diff 0.001 (0 ppm), Formula C13H8Cl3"
+269.81177	625802
+269.92511	391285
+269.97617	38035
+270.81497	29073
+270.96533	99944	"Theoretical m/z 270.961486, Mass diff -0.004 (0 ppm), Formula C10H11Cl4"
+270.98346	449197	"Theoretical m/z 270.984808, Mass diff 0.001 (0 ppm), Formula C13H10Cl3"
+271.80878	1118664
+271.97348	87661
+272.81232	56208
+272.98047	373007	"Theoretical m/z 272.977136, Mass diff -0.004 (0 ppm), Formula C10H13Cl4"
+273.80585	887189
+273.9826	49436
+274.8096	49989
+274.87405	46877	"Theoretical m/z 274.875024, Mass diff 0.001 (3.54 ppm), SMILES C=1C=CC(C=1)C(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True"
+274.97748	128652
+275.80273	377753
+276.87128	84221
+277.79987	91125
+278.86856	116857
+278.92844	68666	"Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4"
+280.92572	51878	"Theoretical m/z 280.926621, Mass diff 0 (0 ppm), Formula C7H13BrCl3"
+281.05017	65452
+292.94409	44934
+294.94134	54741	"Theoretical m/z 294.938164, Mass diff -0.004 (0 ppm), Formula C9H12Cl5"
+295.82727	38147
+296.93814	31324
+297.82434	58844
+299.82126	57299
+300.88934	26982	"Theoretical m/z 300.890655, Mass diff 0.001 (4.37 ppm), SMILES C=1C=CC(C=1)CC(C(C(C)Cl)(Cl)Cl)(Cl)Cl, Annotation [C10H11Cl5-5H]+, Rule of HR True"
+301.88757	43076
+302.88663	49456
+304.8833	48454
+304.94403	55873	"Theoretical m/z 304.945836, Mass diff 0.001 (0 ppm), Formula C13H9Cl4"
+306.95981	331356	"Theoretical m/z 306.961486, Mass diff 0.001 (0 ppm), Formula C13H11Cl4"
+307.96332	56235
+308.95691	387707
+309.96011	62206
+310.95407	151666
+312.95074	37113
+342.93622	326375	"Theoretical m/z 342.938164, Mass diff 0.001 (0 ppm), Formula C13H12Cl5"
+343.93945	46096
+344.93323	482038
+345.93668	80913
+346.93033	287367
+347.93393	46160
+348.92718	89788
+372.87015	84572
+374.86771	177168	"Theoretical m/z 374.864326, Mass diff -0.004 (0 ppm), Formula C9H13BrCl5"
+376.86475	152337
+378.86203	72123
+386.86743	27451	"Theoretical m/z 386.867872, Mass diff 0 (1.14 ppm), SMILES CCCC(C(C(C)C)(C(Cl)Cl)Cl)(Br)Br, Annotation [C9H15Br2Cl3+H]+, Rule of HR True"
+537.7392	37666
+539.73718	57277
+541.73444	57903
+
+
+NAME: alpha-Amylcinnamaldehyde
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1651.2
+PRECURSORMZ: 201.12714
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H18O
+INCHIKEY: HMKKIXGYKWDQSV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCCC(=CC1=CC=CC=C1)C=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 50
+76.03072	52184	"Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03854	237435	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04639	269347	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.04162	322889
+81.06986	96164	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.04129	470694
+83.04909	224688	"Theoretical m/z 83.049144, Mass diff 0 (0.65 ppm), SMILES *C=C(C=O)CC*, Annotation [C5H8O-H]+, Rule of HR True"
+89.03854	273491	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.0542	2439598	"Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.05755	267480
+95.04912	185169	"Theoretical m/z 95.049141, Mass diff 0 (-0.22 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+96.04432	71905
+102.04636	147019	"Theoretical m/z 102.046401, Mass diff 0 (0.4 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
+103.05418	251355	"Theoretical m/z 103.054226, Mass diff 0 (0.44 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
+104.06201	245973	"Theoretical m/z 104.062051, Mass diff 0 (0.39 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
+105.06987	275659	"Theoretical m/z 105.069876, Mass diff 0 (0.05 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
+107.04907	71291	"Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05417	3729289	"Theoretical m/z 115.054223, Mass diff 0 (0.46 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True"
+116.06198	1003159	"Theoretical m/z 116.062048, Mass diff 0 (0.59 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-2H]+, Rule of HR False"
+117.06976	2458166	"Theoretical m/z 117.069873, Mass diff 0 (0.97 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True"
+118.07312	318384
+127.05413	87884	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06198	789912	"Theoretical m/z 128.062054, Mass diff 0 (0.58 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-4H]+, Rule of HR False"
+129.06976	4206596	"Theoretical m/z 129.069879, Mass diff 0 (0.92 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-3H]+, Rule of HR True"
+130.0732	621025
+131.08545	1426475	"Theoretical m/z 131.085529, Mass diff 0 (0.6 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-H]+, Rule of HR True"
+132.05685	201818	"Theoretical m/z 132.056962, Mass diff 0 (0.85 ppm), SMILES *C(C=O)=CC=1C=CC=CC1, Annotation [C9H8O]+, Rule of HR False"
+133.06471	54567	"Theoretical m/z 133.064787, Mass diff 0 (0.58 ppm), SMILES *C(C=O)=CC=1C=CC=CC1, Annotation [C9H8O+H]+, Rule of HR True"
+141.06976	717743	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07761	200722
+143.08546	165537	"Theoretical m/z 143.085519, Mass diff 0 (0.41 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True"
+144.05685	95691
+145.06467	1596715	"Theoretical m/z 145.064792, Mass diff 0 (0.84 ppm), SMILES *CC(C=O)=CC=1C=CC=CC1, Annotation [C10H10O-H]+, Rule of HR True"
+146.06801	238197
+153.0697	79985	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07748	44508
+155.0602	356166
+156.06799	109036
+157.06455	48628	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
+158.07242	259738
+159.08023	275143	"Theoretical m/z 159.080448, Mass diff 0 (1.37 ppm), SMILES *CCC(C=O)=CC=1C=CC=CC1, Annotation [C11H12O-H]+, Rule of HR True"
+160.0836	54418
+169.101	78736	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+173.09592	223188	"Theoretical m/z 173.096088, Mass diff 0 (0.97 ppm), SMILES *CCCC(C=O)=CC=1C=CC=CC1, Annotation [C12H14O-H]+, Rule of HR True"
+174.10361	204174
+185.13223	116232	"Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17"
+187.11157	46724	"Theoretical m/z 187.111744, Mass diff 0 (0.93 ppm), SMILES *CCCCC(C=O)=CC=1C=CC=CC1, Annotation [C13H16O-H]+, Rule of HR True"
+215.14287	953431
+216.15074	356903
+217.15408	48402
+
+NAME: trans-Cinnamaldehyde
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1278.1
+PRECURSORMZ: 132.05693
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H8O
+INCHIKEY: KJPRLNWUNMBNBZ-QPJJXVBHSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)/C=C/C=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 15
+74.0151	319192	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02296	219907	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03078	283761	"Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03859	2096450	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04644	2417510	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.04165	213600
+91.05426	155223	"Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+95.04917	421914	"Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+102.04643	856871	"Theoretical m/z 102.046401, Mass diff 0 (0.29 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
+103.05422	4374351	"Theoretical m/z 103.054226, Mass diff 0 (0.05 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
+104.06204	1183120	"Theoretical m/z 104.062051, Mass diff 0 (0.1 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
+105.04474	177273
+131.04913	13156546	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+132.05693	2373192	"Theoretical m/z 132.056962, Mass diff 0 (0.24 ppm), SMILES O=CC=CC=1C=CC=CC1, Annotation [C9H8O]+, Rule of HR False"
+133.06024	161844
+
+NAME: Citral (Geranial)
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1268
+PRECURSORMZ: 152.11948
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H16O
+INCHIKEY: WTEVQBCEXWBHNA-JXMROGBWSA-N
+INCHI: 
+SMILES: CC(=CCCC(=CC=O)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 45
+70.07774	22907	"Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *CC=C(C)C, Annotation [C5H10]+, Rule of HR False"
+73.04683	18183
+77.0386	146231	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.0339	76701
+79.04166	781736
+80.04497	106210
+81.06988	384283	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.04131	104698
+83.04914	868105	"Theoretical m/z 83.049144, Mass diff 0 (0.05 ppm), SMILES *CC(=CC=O)C, Annotation [C5H8O-H]+, Rule of HR True"
+84.05699	527779	"Theoretical m/z 84.056969, Mass diff 0 (0.25 ppm), SMILES [H][O+]\C=C(/C)C=C, Annotation [C5H8O-H]+, Rule of HR True"
+85.0648	58647	"Theoretical m/z 85.064794, Mass diff 0 (0.07 ppm), SMILES *CC(=CC=O)C, Annotation [C5H8O+H]+, Rule of HR True"
+89.03861	10663	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05426	350990	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06206	63025	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06995	58685	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.07774	450576	"Theoretical m/z 94.077702, Mass diff 0 (0.41 ppm), SMILES *C(=CCCC(*)(*)C)C, Annotation [C7H14-4H]+, Rule of HR False"
+95.04917	323876	"Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+96.0444	34260
+97.06483	23061	"Theoretical m/z 97.064789, Mass diff 0 (0.42 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+98.07259	16502
+103.05424	26470	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06992	73591	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07774	20220	"Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-4H]+, Rule of HR False"
+107.08553	74783	"Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-3H]+, Rule of HR True"
+108.09333	47734	"Theoretical m/z 108.093352, Mass diff 0 (0.2 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-2H]+, Rule of HR False"
+109.06483	200756	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+109.10121	423712	"Theoretical m/z 109.101177, Mass diff 0 (0.3 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-H]+, Rule of HR True"
+110.07262	101406	"Theoretical m/z 110.072615, Mass diff 0 (0.04 ppm), SMILES *C(*)CCC(=CC=O)C, Annotation [C7H12O-2H]+, Rule of HR False"
+115.05421	39126	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06987	37851	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08555	224629	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.08888	37559
+121.10118	56239	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+122.09652	9432
+123.11681	421680	"Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C=C(C)CCC=C(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.11208	50388
+132.09335	11128	"Theoretical m/z 132.0939, Mass diff 0 (0 ppm), Formula C10H12"
+134.10899	21342	"Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14"
+135.06247	16363
+135.08041	12605	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+137.09608	667918	"Theoretical m/z 137.096088, Mass diff 0 (0.06 ppm), SMILES *C(=CCCC(=CC=O)C)C, Annotation [C9H14O-H]+, Rule of HR True"
+138.09943	64412
+147.06554	8853
+152.11948	33100	"Theoretical m/z 152.119569, Mass diff 0 (0.58 ppm), SMILES O=CC=C(C)CCC=C(C)C, Annotation [C10H16O]+, Rule of HR False"
+211.06044	13594
+
+NAME: 1-Fluronaphthalene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1196.4
+PRECURSORMZ: 146.0526
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H7F
+INCHIKEY: CWLKTJOTWITYSI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=C1)C=CC=C2F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 17
+74.01511	47356	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.0104	23523
+83.04916	37229
+87.02294	20812	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+94.04138	27135
+98.01518	33085
+99.02298	70039	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.0308	22621
+120.03701	145741
+125.03863	100087	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+126.04644	163768
+144.03697	58222
+145.04477	45990	"Theoretical m/z 145.045353, Mass diff 0 (0 ppm), Formula C10H6F"
+146.0526	1698266	"Theoretical m/z 146.052628, Mass diff 0 (0.19 ppm), SMILES FC1=CC=CC=2C=CC=CC12, Annotation [C10H7F]+, Rule of HR False"
+147.05591	185764
+163.05527	19250
+173.05096	52889
+
+NAME: alpha-Hexylcinnamaldehyde
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1751.1
+PRECURSORMZ: 207.03215
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H20O
+INCHIKEY: GUUHFMWKWLOQMM-NTCAYCPXSA-N
+INCHI: 
+SMILES: CCCCCCC(=CC1=CC=CC=C1)C=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 47
+70.0777	71050	"Theoretical m/z 70.077704, Mass diff 0 (0.06 ppm), SMILES *CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
+71.08553	106164	"Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES *CCCCC, Annotation [C5H12-H]+, Rule of HR True"
+75.02295	68626	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03075	69395	"Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03858	390154	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04644	325538	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+85.1012	65244	"Theoretical m/z 85.101177, Mass diff 0 (0.27 ppm), SMILES *CCCCCC, Annotation [C6H14-H]+, Rule of HR True"
+89.0386	514925	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05424	3799280	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.05759	284144
+95.04917	282870	"Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+102.04642	205836	"Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
+103.05424	320742	"Theoretical m/z 103.054226, Mass diff 0 (0.14 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
+104.06205	306758	"Theoretical m/z 104.062051, Mass diff 0 (0.01 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
+105.06992	309477	"Theoretical m/z 105.069876, Mass diff 0 (0.42 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
+109.10123	71760	"Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C=C(*)CCCCCC, Annotation [C8H16-3H]+, Rule of HR True"
+111.08046	187832	"Theoretical m/z 111.08044, Mass diff 0 (0.18 ppm), SMILES *C=C(C=O)CCCC*, Annotation [C7H12O-H]+, Rule of HR True"
+115.05423	6172663	"Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True"
+116.06204	1313916	"Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-2H]+, Rule of HR False"
+117.06983	3595885	"Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True"
+118.07319	472458
+124.08831	92323	"Theoretical m/z 124.088263, Mass diff 0 (0.38 ppm), SMILES *C=C(C=O)CCCCC*, Annotation [C8H14O-2H]+, Rule of HR False"
+126.04643	70052
+127.05421	163374	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06204	1131265	"Theoretical m/z 128.062054, Mass diff 0 (0.11 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-4H]+, Rule of HR False"
+129.05774	93750
+129.06984	6320722	"Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-3H]+, Rule of HR True"
+130.07327	792934
+131.08553	2114886	"Theoretical m/z 131.085529, Mass diff 0 (0.01 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-H]+, Rule of HR True"
+132.08888	238271
+135.08054	78133	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+141.06984	1077844	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07764	263936
+143.08553	208280	"Theoretical m/z 143.085519, Mass diff 0 (0.08 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True"
+144.0569	106547
+145.06474	2593633	"Theoretical m/z 145.064792, Mass diff 0 (0.36 ppm), SMILES *CC(C=O)=CC=1C=CC=CC1, Annotation [C10H10O-H]+, Rule of HR True"
+146.06805	341520
+153.06976	100850	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07752	68646
+155.06029	658298
+158.07253	353434
+159.08031	328035	"Theoretical m/z 159.080448, Mass diff 0 (0.87 ppm), SMILES *CCC(C=O)=CC=1C=CC=CC1, Annotation [C11H12O-H]+, Rule of HR True"
+171.11671	221580	"Theoretical m/z 171.11683, Mass diff 0 (0.7 ppm), SMILES *C(=CC=1C=CC=CC1)CCCCC*, Annotation [C13H18-3H]+, Rule of HR True"
+173.09599	659898	"Theoretical m/z 173.096088, Mass diff 0 (0.57 ppm), SMILES *CCCC(C=O)=CC=1C=CC=CC1, Annotation [C12H14O-H]+, Rule of HR True"
+174.09932	130567
+201.12727	1646743	"Theoretical m/z 201.127399, Mass diff 0 (0.64 ppm), SMILES *CCCCCC(C=O)=CC=1C=CC=CC1, Annotation [C14H18O-H]+, Rule of HR True"
+202.1351	576546
+
+NAME: Lilial
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1532
+PRECURSORMZ: 204.15082
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H20O
+INCHIKEY: SDQFDHOLCGWZPU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 38
+78.03388	154349
+79.04167	251479
+89.0386	140983	"Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
+91.05427	2118266	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+92.05762	286363
+102.04646	68672	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05425	66944	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06208	140917	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06993	933007	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07327	87756
+107.08556	85897	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+115.05425	1399935	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06207	452050	"Theoretical m/z 116.062054, Mass diff 0 (0.14 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-4H]+, Rule of HR False"
+117.06988	1950138	"Theoretical m/z 117.069879, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-3H]+, Rule of HR True"
+118.07324	206990
+119.08554	1592499	"Theoretical m/z 119.085529, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-H]+, Rule of HR True"
+120.08889	165889
+128.06207	537574	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.0699	170276	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07776	1207836
+131.08554	3760584	"Theoretical m/z 131.085519, Mass diff 0 (0.16 ppm), SMILES *CC1=CC=C(C=C1)C(*)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+132.09335	977824	"Theoretical m/z 132.093344, Mass diff 0 (0.04 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
+133.10117	390893	"Theoretical m/z 133.101169, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True"
+134.10896	71281	"Theoretical m/z 134.108994, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14]+, Rule of HR False"
+141.06981	83260	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+143.08551	192670	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+145.10117	530021	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.08041	659760	"Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1)CC(C=O)C, Annotation [C10H12O-H]+, Rule of HR True"
+147.11678	2353890	"Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES *CC1=CC=C(C=C1)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
+148.08821	768461
+149.09151	61470
+155.06029	67088
+159.11676	135077	"Theoretical m/z 159.11683, Mass diff 0 (0.44 ppm), SMILES *C(*)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C12H18-3H]+, Rule of HR True"
+161.09602	343616	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+171.11678	110543	"Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15"
+189.12727	5637073	"Theoretical m/z 189.127399, Mass diff 0 (0.68 ppm), SMILES *C(C=O)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C13H18O-H]+, Rule of HR True"
+190.13058	767210
+204.15082	284855	"Theoretical m/z 204.150864, Mass diff 0 (0.22 ppm), SMILES O=CC(C)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C14H20O]+, Rule of HR False"
+
+NAME: alpha-Amylcinnamyl alcohol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1688.8
+PRECURSORMZ: 204.151
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H20O
+INCHIKEY: LIPHCKNQPJXUQF-KAMYIIQDSA-N
+INCHI: 
+SMILES: CCCCC/C(=C/C1=CC=CC=C1)/CO
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 40
+71.08553	70350	"Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES *CCCCC, Annotation [C5H12-H]+, Rule of HR True"
+77.03858	228470	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.03387	257695
+79.04166	163273
+80.04499	67551
+81.0699	130664	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+89.0386	222501	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05425	2887012	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.06206	814564	"Theoretical m/z 92.062051, Mass diff 0 (0.1 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
+93.06991	67443	"Theoretical m/z 93.069876, Mass diff 0 (0.37 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True"
+95.08556	120275	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C=C(*)CCCCC, Annotation [C7H14-3H]+, Rule of HR True"
+99.08048	49533	"Theoretical m/z 99.080444, Mass diff 0 (0.36 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
+102.04644	92350	"Theoretical m/z 102.046401, Mass diff 0 (0.39 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
+103.05424	230299	"Theoretical m/z 103.054226, Mass diff 0 (0.14 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
+104.06206	551840	"Theoretical m/z 104.062051, Mass diff 0 (0.09 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
+105.06991	1202464	"Theoretical m/z 105.069876, Mass diff 0 (0.33 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
+106.07325	42231
+115.05423	3189826	"Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True"
+116.05758	546671
+117.06985	1273655	"Theoretical m/z 117.069873, Mass diff 0 (0.2 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True"
+118.0732	135623
+120.05696	57230	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+126.04642	36311
+127.05423	71447	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06204	1185568	"Theoretical m/z 128.062054, Mass diff 0 (0.11 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-4H]+, Rule of HR False"
+129.06984	1975377	"Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-3H]+, Rule of HR True"
+130.07771	1343488
+131.08551	388971	"Theoretical m/z 131.085529, Mass diff 0 (0.14 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-H]+, Rule of HR True"
+132.08893	48002
+133.06477	1848389	"Theoretical m/z 133.064792, Mass diff 0 (0.17 ppm), SMILES *C(=CC=1C=CC=CC1)CO, Annotation [C9H10O-H]+, Rule of HR True"
+134.06813	197781
+141.06985	117523	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07768	55761
+143.08551	176709	"Theoretical m/z 143.085519, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True"
+145.06473	217930	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+147.0804	60723	"Theoretical m/z 147.080448, Mass diff 0 (0.32 ppm), SMILES *CC(=CC=1C=CC=CC1)CO, Annotation [C10H12O-H]+, Rule of HR True"
+148.08818	144763
+149.0448	41347
+155.06029	85761
+201.12726	43998	"Theoretical m/z 201.12794, Mass diff 0 (0 ppm), Formula C14H17O"
+
+NAME: Eugenol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1355.6
+PRECURSORMZ: 164.08314
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H12O2
+INCHIKEY: RRAFCDWBNXTKKO-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC1=C(C=CC(=C1)CC=C)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 45
+73.04684	104731
+74.01512	83170	"Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+77.03862	1711648	"Theoretical m/z 77.038578, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.0339	666443
+79.04168	851778
+80.04501	69470
+81.06992	144722	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+89.03862	225808	"Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True"
+91.05427	2506040	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True"
+92.05762	116217
+93.06995	519764	"Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8+H]+, Rule of HR True"
+94.04137	574987	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04918	365796	"Theoretical m/z 95.049141, Mass diff 0 (0.41 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+102.04644	235889	"Theoretical m/z 102.046398, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False"
+103.05425	2910824	"Theoretical m/z 103.054223, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True"
+104.06207	1594840	"Theoretical m/z 104.062048, Mass diff 0 (0.21 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False"
+105.06992	1088335	"Theoretical m/z 105.069873, Mass diff 0 (0.44 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True"
+106.07324	80955
+107.04917	358282	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+109.06486	79400	"Theoretical m/z 109.064794, Mass diff 0 (0.6 ppm), SMILES *C1=CC(=CC=C1O)C*, Annotation [C7H8O+H]+, Rule of HR True"
+115.05427	364915	"Theoretical m/z 115.054223, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True"
+117.06991	68239	"Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True"
+119.04916	147697	"Theoretical m/z 119.049142, Mass diff 0 (0.15 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-3H]+, Rule of HR True"
+121.0648	1762113	"Theoretical m/z 121.064792, Mass diff 0 (0.06 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-H]+, Rule of HR True"
+122.03623	737520	"Theoretical m/z 122.036231, Mass diff 0 (0 ppm), SMILES *C1=CC=C(O)C(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False"
+123.03961	69167
+131.04918	2837033	"Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True"
+132.05699	1599668	"Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1O)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
+133.06479	1647019	"Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1O)CC=C, Annotation [C9H10O-H]+, Rule of HR True"
+134.06818	159461
+135.04404	150539	"Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *OC1=CC(=CC=C1O)CC(*)*, Annotation [C8H10O2-3H]+, Rule of HR True"
+137.05971	1138465	"Theoretical m/z 137.059711, Mass diff 0 (0.01 ppm), SMILES *CC1=CC=C(O)C(OC)=C1, Annotation [C8H10O2-H]+, Rule of HR True"
+138.06299	100032
+147.08041	450573	"Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-H]+, Rule of HR True"
+149.05968	2542464	"Theoretical m/z 149.059711, Mass diff 0 (0.21 ppm), SMILES *OC1=CC(=CC=C1O)CC=C, Annotation [C9H10O2-H]+, Rule of HR True"
+150.063	204780
+163.07529	188031	"Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2"
+164.08314	6569096	"Theoretical m/z 164.083176, Mass diff 0 (0.22 ppm), SMILES OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2]+, Rule of HR False"
+165.08649	579423
+209.01157	67793
+281.05102	109921
+285.00967	82918
+324.98636	73434
+355.06976	123911
+357.06644	95245
+
+NAME: Isoeugenol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1452.1
+PRECURSORMZ: 164.08308
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H12O2
+INCHIKEY: BJIOGJUNALELMI-ONEGZZNKSA-N
+INCHI: 
+SMILES: CC=CC1=CC(=C(C=C1)O)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 43
+75.02295	139431	"Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
+76.01818	37425
+77.03858	475441	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.04166	404963
+81.06994	55579	"Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+85.00729	80657	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.10113	42873	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+86.01516	34483	"Theoretical m/z 86.0151, Mass diff 0 (0.69 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-6H]+, Rule of HR False"
+89.03856	63996	"Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-3H]+, Rule of HR True"
+91.05426	731806	"Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-H]+, Rule of HR True"
+92.05756	72370
+93.06995	162557	"Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8+H]+, Rule of HR True"
+95.0492	90439	"Theoretical m/z 95.049141, Mass diff 0 (0.62 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+96.04438	205558
+97.04773	24818
+98.09651	84936
+103.04166	865621
+104.04948	342171
+105.04475	271049
+106.02885	67166
+107.04922	103264	"Theoretical m/z 107.049141, Mass diff 0 (0.74 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05423	106379	"Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C1=CC=C(C=CC)C=C1*, Annotation [C9H10-3H]+, Rule of HR True"
+119.04916	148823	"Theoretical m/z 119.049144, Mass diff 0 (0.13 ppm), SMILES *C=CC1=CC=C(O)C(*)=C1, Annotation [C8H8O-H]+, Rule of HR True"
+121.06475	421796	"Theoretical m/z 121.064794, Mass diff 0 (0.37 ppm), SMILES *C=CC1=CC=C(O)C(*)=C1, Annotation [C8H8O+H]+, Rule of HR True"
+122.06818	35870
+131.04913	755331	"Theoretical m/z 131.049142, Mass diff 0 (0.09 ppm), SMILES *C=CC1=CC=C(*)C(OC)=C1, Annotation [C9H10O-3H]+, Rule of HR True"
+132.05692	267118	"Theoretical m/z 132.056967, Mass diff 0 (0.36 ppm), SMILES *C1=CC(=CC=C1O)C=CC, Annotation [C9H10O-2H]+, Rule of HR False"
+133.06476	426164	"Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES *C1=CC(=CC=C1O)C=CC, Annotation [C9H10O-H]+, Rule of HR True"
+137.05978	117986	"Theoretical m/z 137.059711, Mass diff 0 (0.5 ppm), SMILES *C(*)C1=CC=C(O)C(OC)=C1, Annotation [C8H10O2-H]+, Rule of HR True"
+146.05998	196203
+147.05524	150795
+149.05971	591194	"Theoretical m/z 149.059711, Mass diff 0 (0.01 ppm), SMILES *C=CC1=CC=C(O)C(OC)=C1, Annotation [C9H10O2-H]+, Rule of HR True"
+150.06313	28905
+155.06027	237477
+159.05524	68597
+160.06296	145563
+163.07529	141083	"Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2"
+164.08308	2337211	"Theoretical m/z 164.083176, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(C=CC)C=C1OC, Annotation [C10H12O2]+, Rule of HR False"
+165.08644	207798
+171.05521	84162
+184.08798	25253
+207.03244	29511
+225.04286	40788
+
+NAME: 4-Methoxybenzyl alcohol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1285.7
+PRECURSORMZ: 138.06746
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H10O2
+INCHIKEY: MSHFRERJPWKJFX-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC1=CC=C(C=C1)CO
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 25
+74.01508	92951	"Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+77.03858	2774913	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.03387	794728
+79.04164	1427235
+80.04496	107511
+85.06479	227982	"Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O"
+89.03858	391206	"Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
+91.05424	1328456	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+92.02566	426879	"Theoretical m/z 92.025664, Mass diff 0 (0.04 ppm), SMILES *OC1=CC=C(*)C=C1, Annotation [C6H6O-2H]+, Rule of HR False"
+94.04132	3840171	"Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04913	853517	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+105.03351	1578123	"Theoretical m/z 105.033494, Mass diff 0 (0.15 ppm), SMILES *OC1=CC=C(C=C1)C*, Annotation [C7H8O-3H]+, Rule of HR True"
+106.04132	624961	"Theoretical m/z 106.041319, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(OC)C=C1, Annotation [C7H8O-2H]+, Rule of HR False"
+107.04914	1278412	"Theoretical m/z 107.049141, Mass diff 0 (-0.01 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05249	118930
+109.06479	8142086	"Theoretical m/z 109.064794, Mass diff 0 (0.04 ppm), SMILES *C1=CC=C(OC)C=C1, Annotation [C7H8O+H]+, Rule of HR True"
+110.06814	647871
+121.06476	3152403	"Theoretical m/z 121.064792, Mass diff 0 (0.27 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True"
+122.06811	335126
+123.044	369789	"Theoretical m/z 123.044056, Mass diff 0 (0.45 ppm), SMILES *OC1=CC=C(C=C1)CO, Annotation [C7H8O2-H]+, Rule of HR True"
+135.04401	795817	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
+136.05186	191014	"Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2"
+137.05966	3625137	"Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
+138.06746	3606238	"Theoretical m/z 138.067536, Mass diff 0 (0.55 ppm), SMILES OCC1=CC=C(OC)C=C1, Annotation [C8H10O2]+, Rule of HR False"
+139.07082	334375
+
+NAME: Methyleugenol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1398.8
+PRECURSORMZ: 178.09866
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H14O2
+INCHIKEY: ZYEMGPIYFIJGTP-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC1=C(C=C(C=C1)CC=C)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 44
+77.03857	3248478	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04642	1250218	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.04165	2942231
+80.04499	207903
+89.03859	1133909	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04646	448141	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05424	10097310	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05759	1154565
+93.06988	202868	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04134	189141	"Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04916	696896	"Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+102.04642	565541	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05422	6558848	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.05757	957870
+105.0699	2086694	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.04131	317183	"Theoretical m/z 106.041319, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(*)C(OC)=C1, Annotation [C7H8O-2H]+, Rule of HR False"
+107.04913	9143905	"Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05248	929785
+115.05421	3883176	"Theoretical m/z 115.054223, Mass diff 0 (0.12 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True"
+116.05757	710846
+117.06984	1085768	"Theoretical m/z 117.069873, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True"
+118.04122	283361	"Theoretical m/z 118.041317, Mass diff 0 (0.82 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-4H]+, Rule of HR False"
+119.04913	1131142	"Theoretical m/z 119.049142, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-3H]+, Rule of HR True"
+120.05695	665240	"Theoretical m/z 120.056967, Mass diff 0 (0.14 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-2H]+, Rule of HR False"
+121.06474	767745	"Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-H]+, Rule of HR True"
+131.04915	1712245	"Theoretical m/z 131.049142, Mass diff 0 (0.06 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True"
+132.05695	692877	"Theoretical m/z 132.056967, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
+133.06476	411395	"Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-H]+, Rule of HR True"
+135.0804	3075233	"Theoretical m/z 135.080442, Mass diff 0 (0.31 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O+H]+, Rule of HR True"
+136.08374	474723
+145.06471	505599	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+146.07256	630792	"Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-2H]+, Rule of HR False"
+147.08034	9804147	"Theoretical m/z 147.080448, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-H]+, Rule of HR True"
+148.08368	1062419
+149.05962	802328	"Theoretical m/z 149.059711, Mass diff 0 (0.61 ppm), SMILES *OC1=CC=C(C=C1O*)CC=C, Annotation [C9H10O2-H]+, Rule of HR True"
+151.07524	2029293	"Theoretical m/z 151.075363, Mass diff 0 (-0.82 ppm), SMILES COC1=C(OC)C=C([CH2+])C=C1, Annotation [C9H11O2]+, Rule of HR True"
+152.07861	274838
+161.05962	197516	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
+162.06741	191019	"Theoretical m/z 162.067526, Mass diff 0 (0.72 ppm), SMILES *OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2-2H]+, Rule of HR False"
+163.07523	7098975	"Theoretical m/z 163.075351, Mass diff 0 (0.74 ppm), SMILES *OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2-H]+, Rule of HR True"
+164.07864	786647
+177.09088	450781	"Theoretical m/z 177.091555, Mass diff 0 (0 ppm), Formula C11H13O2"
+178.09866	17681958	"Theoretical m/z 178.098832, Mass diff 0 (0.97 ppm), SMILES O(C1=CC=C(C=C1OC)CC=C)C, Annotation [C11H14O2]+, Rule of HR False"
+179.10199	2013476
+
+NAME: Cinnamyl alcohol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1309.5
+PRECURSORMZ: 134.07257
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10O
+INCHIKEY: OOCCDEMITAIZTP-QPJJXVBHSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)/C=C/CO
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 29
+74.0151	184973	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.01038	156293
+76.03077	230397	"Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03859	1958489	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04644	2513248	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.04165	2104406
+80.04497	143106
+86.01511	84632	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02297	94677	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.03858	722835	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04646	116462	"Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
+91.05424	6621026	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.06203	8250774	"Theoretical m/z 92.062051, Mass diff 0 (0.22 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
+93.06543	611489
+95.04916	321075	"Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+102.04642	468705	"Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
+103.05423	1702405	"Theoretical m/z 103.054226, Mass diff 0 (0.04 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
+104.05756	242368
+105.06989	2165852	"Theoretical m/z 105.069876, Mass diff 0 (0.14 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
+106.06513	532054
+107.07295	214884
+115.05421	3932489	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06203	1235671	"Theoretical m/z 116.062048, Mass diff 0 (0.16 ppm), SMILES *CC=CC=1C=CC=CC1, Annotation [C9H10-2H]+, Rule of HR False"
+117.06984	373837	"Theoretical m/z 117.069873, Mass diff 0 (0.29 ppm), SMILES *CC=CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True"
+131.04913	600050	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+132.0569	114052	"Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
+133.06477	1030751	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+134.07257	1076250	"Theoretical m/z 134.072617, Mass diff 0 (0.35 ppm), SMILES OCC=CC=1C=CC=CC1, Annotation [C9H10O]+, Rule of HR False"
+135.0759	89327
+
+NAME: Benzyl alcohol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1033.2
+PRECURSORMZ: 108.05694
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H8O
+INCHIKEY: WVDDGKGOMKODPV-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)CO
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 17
+74.01513	403741	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+77.03861	9700787	"Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.03391	2074195
+79.0417	22872312
+80.04494	1820032
+81.06986	331267	"Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9"
+83.04913	297664	"Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O"
+89.03859	1893936	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04645	1216224	"Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
+91.05425	2312596	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+95.04917	1023117	"Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+97.06483	2255963	"Theoretical m/z 97.06534, Mass diff 0 (0 ppm), Formula C6H9O"
+105.03353	670001	"Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
+107.04915	6650090	"Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05694	6671440	"Theoretical m/z 108.056969, Mass diff 0 (0.27 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O]+, Rule of HR False"
+109.06034	534567
+111.08044	645194
+
+
+NAME: Estragole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1202.2
+PRECURSORMZ: 148.08815
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H12O
+INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC1=CC=C(C=C1)CC=C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 29
+74.01513	433532	"Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+76.03078	483924	"Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.0386	8365457	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04646	4692553	"Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
+79.04168	3352284
+89.03861	2459164	"Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04645	560604	"Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
+91.05427	18015294	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+92.05762	1599755
+102.04646	1172900	"Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False"
+103.05427	6749555	"Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True"
+104.06206	1355521	"Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False"
+105.06993	9782420	"Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True"
+106.07327	970145
+107.04917	615623	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05426	16783564	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06207	5539473	"Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False"
+117.06987	19592694	"Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True"
+118.07322	2317303
+119.08556	2206892	"Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True"
+121.06479	12931898	"Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True"
+122.06815	995290
+131.04919	2400102	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+132.05699	1659959	"Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
+133.06482	5294918	"Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True"
+134.06818	536167
+147.08041	34163156	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+148.08815	30406186	"Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"
+149.09154	3059958
+
+NAME: Benzyl benzoate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1776.6
+PRECURSORMZ: 212.08305
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H12O2
+INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 20
+77.03856	10000285	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04195	938126
+79.04164	2090052
+89.03857	2938165	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04644	1635453	"Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
+91.05422	16525084	"Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.05756	922203
+95.04915	419370	"Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+105.03348	32539244	"Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True"
+106.0368	2441540
+107.04908	758367	"Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+152.06194	609541
+165.06976	1762550	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07762	724468	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+167.08539	6933510	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+168.08878	1500957
+193.06464	407508	"Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O"
+194.07245	13609259	"Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
+195.07578	1930031
+212.08305	2081700	"Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"
+
+NAME: Benzyl cinnamate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2110.2
+PRECURSORMZ: 238.0988
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H14O2
+INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 36
+74.0151	147036	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02296	167708	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03078	297841	"Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03857	2943062	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04642	562842	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.04166	827043
+89.03859	983624	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04647	350018	"Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
+91.05424	10131678	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.05758	839010
+95.04915	431995	"Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+102.04642	1041195	"Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
+103.05421	6881438	"Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
+104.06203	1560308	"Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
+105.0335	515675	"Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
+107.04915	170712	"Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05421	4029798	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06204	904284	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+131.04913	9143830	"Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True"
+132.05247	997663
+147.04399	743450	"Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True"
+160.05183	169554	"Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False"
+165.06979	356040	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+178.07758	2609704	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08543	931411	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.08878	119307
+191.0854	1697811	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+192.09318	11527729
+193.09659	1621159
+193.10103	6871272	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+194.10431	950942
+203.08542	140059	"Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11"
+219.08034	688993	"Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
+220.08832	759191
+221.09137	139322
+238.0988	312402	"Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"
+
+NAME: Benzyl salicylate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1882.4
+PRECURSORMZ: 228.07799
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H12O3
+INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+77.03857	431016	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.04166	501621
+89.03862	913237	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05424	42685428	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.0575	3918150
+121.02838	991416	"Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True"
+210.06744	947880	"Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False"
+228.07799	1116280	"Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"
+
+NAME: Camphor
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1156.5
+PRECURSORMZ: 152.11949
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H16O
+INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C2CCC1(C(=O)C2)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+77.0386	1926555	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.03387	466982
+79.04166	5408103
+80.06204	3028398	"Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False"
+81.06988	15651765	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07323	1458468
+83.08552	1332498	"Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True"
+91.05426	3096632	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05765	318273
+93.06992	9042472	"Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
+94.07329	766166
+95.08552	31268822	"Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.08886	2387253
+105.06988	323777	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08556	350302	"Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True"
+108.09333	14261850	"Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False"
+109.10117	6993814	"Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+110.10899	1180636
+137.09607	1382040	"Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True"
+152.11949	2934847	"Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"
+153.12285	328381
+
+NAME: Eucalyptol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1037.8
+PRECURSORMZ: 154.13515
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H18O
+INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C2CCC(O1)(CC2)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 33
+70.07324	365567
+71.04917	1280764	"Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O"
+77.03862	1679679	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.04168	5654658
+80.04501	735426
+81.0699	8028437	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07326	383786
+83.08554	1555164	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.09339	3649017	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+91.05428	2422047	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06207	452486	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06993	14282294	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.07328	1776853
+95.08556	2588909	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True"
+96.09336	2115295	"Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False"
+97.06484	181761	"Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+105.06992	293375	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07774	213256	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
+107.08556	1504362	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.09336	4438212	"Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
+109.09676	621510
+110.07263	259139	"Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False"
+111.08046	5753359	"Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True"
+112.08381	354631
+121.10119	1493782	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+125.09611	4671456	"Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True"
+126.09946	437970
+136.1247	1488295
+137.12805	154333
+139.11172	11739227	"Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True"
+140.11508	1226432
+154.13515	1779026	"Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"
+155.13838	186376
+
+NAME: Coumarin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1446.8
+PRECURSORMZ: 146.03621
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H6O2
+INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 10
+74.01514	418610	"Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False"
+86.01514	465083	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+89.0386	15246661	"Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04643	10795154	"Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False"
+91.0498	770538
+92.0257	437894	"Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False"
+118.04131	31307230	"Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False"
+119.04467	2651082
+146.03621	18322200	"Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"
+147.03954	1831139
+
+NAME: Limonene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1032.9
+PRECURSORMZ: 136.1247
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H16
+INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CCC(CC1)C(=C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 24
+77.03864	8246790	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.03393	1764476
+79.0417	18816324
+80.04501	3673388
+81.06992	2135769	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.04918	311014
+89.03862	295801	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.0543	17995308	"Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True"
+92.06211	10077935	"Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False"
+93.06995	25567012	"Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True"
+94.07774	13565374	"Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False"
+95.08557	3666852	"Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True"
+97.06487	2255899
+103.0543	713222	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06997	3084284	"Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True"
+106.07778	541803	"Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False"
+107.08558	5924092	"Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True"
+108.09338	1115256	"Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False"
+111.0805	678866
+115.05427	507842	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.08559	537875	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.10121	6260196	"Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True"
+122.10454	589702
+136.1247	710005	"Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"
+
+NAME: Isomethyl-alpha-ionone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1479.9
+PRECURSORMZ: 206.1664
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N
+INCHI: 
+SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 32
+77.03857	3850046	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.03384	729946
+79.05421	8470674	"Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True"
+81.06988	868735	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05421	19043572	"Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True"
+92.05756	1536483
+93.06989	3205402	"Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True"
+95.04913	1839285	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+103.0542	810065	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06989	8443182	"Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True"
+106.0777	2014082	"Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False"
+107.08549	30161004	"Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True"
+108.08884	2350779
+109.06477	2749734	"Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True"
+115.05418	1704676	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06982	1817285	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.0855	1911833	"Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True"
+121.10114	1447780	"Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True"
+122.07256	721029	"Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False"
+123.08036	8940262	"Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True"
+131.08553	618276	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+133.10115	785071	"Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True"
+134.10899	906243	"Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False"
+135.08035	59527064	"Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True"
+136.08371	4431570
+145.10101	598275	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+149.09598	2037649	"Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True"
+150.10378	11015068
+151.10713	1217273
+163.14796	1078953	"Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True"
+191.14285	5548008	"Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"
+206.1664	989715	"Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"
+
+NAME: delta-Iraldeine
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1500.3
+PRECURSORMZ: 205.15871
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N
+INCHI: 
+SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 31
+77.03864	123835	"Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True"
+79.04169	106416
+91.0543	364610	"Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True"
+93.06995	126107	"Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True"
+95.08556	143747	"Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True"
+105.06995	286002	"Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True"
+107.08557	148811	"Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True"
+109.06485	99709	"Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True"
+115.05428	93536	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06991	80321	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08557	115312	"Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True"
+121.06481	173327	"Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True"
+123.08044	176860	"Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True"
+128.0495	42038
+131.0856	89075	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+133.10123	77309	"Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True"
+135.08048	193165	"Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True"
+136.08829	172110	"Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False"
+137.09613	46582	"Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True"
+145.10117	50225	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.11678	44906	"Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True"
+149.09608	272842	"Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True"
+150.10384	53626
+161.0961	207088	"Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True"
+163.11172	109517	"Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True"
+173.1324	66078	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
+175.11171	119212	"Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True"
+176.11955	472533	"Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False"
+177.12292	67456
+191.14296	4151788	"Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"
+192.14627	540478
+
+NAME: Safrole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1296
+PRECURSORMZ: 162.06741
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H10O2
+INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
+INCHI: 
+SMILES: C=CCC1=CC2=C(C=C1)OCO2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 28
+74.01514	526102	"Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02299	308879	"Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
+76.0308	989723	"Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.0386	9158841	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04645	8154514	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
+89.0386	903145	"Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True"
+91.05428	2724468	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True"
+92.05759	409742
+95.04919	934322	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+102.04645	2343094	"Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False"
+103.05426	14206886	"Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True"
+104.06206	14034967	"Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False"
+105.06993	3057557	"Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True"
+106.04137	358306	"Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False"
+115.05426	1486698	"Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True"
+116.06204	295222	"Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False"
+117.06986	283841	"Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True"
+119.04919	735005	"Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True"
+122.06817	322976
+131.04918	20943296	"Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True"
+132.05696	11329593	"Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
+133.06035	1845920
+134.03615	433967	"Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False"
+135.04404	9596707	"Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True"
+136.04739	664289
+161.05968	9970785	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
+162.06741	28190808	"Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"
+163.07077	3067274
+
+NAME: Cashmeran
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1493.7
+PRECURSORMZ: 206.16634
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 65
+70.07769	170150	"Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False"
+77.03856	1814540	"Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True"
+78.04641	413217	"Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False"
+79.05422	2463108	"Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True"
+80.05756	249871
+81.06988	663347	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08551	238097	"Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.09337	225824	"Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False"
+85.10115	161900	"Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True"
+91.05421	7705850	"Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True"
+92.06203	1968605	"Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False"
+93.06989	2507284	"Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True"
+94.04132	326314	"Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04913	199492	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08551	937654	"Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
+103.05418	669563	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06202	179308	"Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False"
+105.06986	3613553	"Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True"
+106.0732	378333
+107.08548	6483648	"Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True"
+108.08884	651942
+109.10114	393313	"Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+115.05418	1158181	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06197	294714	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06979	1187358	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07759	164341
+119.08548	3174180	"Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True"
+120.08889	528152
+121.06472	409900	"Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True"
+121.10109	6190964	"Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True"
+122.10445	722073
+123.11676	721114	"Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+128.06195	428537	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06979	475669	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08548	1541663	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.08893	221793
+133.1011	2382331	"Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True"
+134.1044	390642
+135.08037	4377674	"Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True"
+136.0881	605487	"Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False"
+143.08545	340766	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+145.10106	1379968	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+146.10443	204896
+147.08032	610711	"Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True"
+147.11671	1546571	"Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True"
+148.12001	258105
+149.09595	2865356	"Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True"
+150.09921	564037
+158.10886	369370	"Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14"
+159.11668	452141	"Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15"
+161.09596	778786	"Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True"
+163.11159	11112222	"Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True"
+164.11935	2366166
+165.06966	168622	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+173.13232	3378604	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
+174.13567	474777
+175.11157	288224	"Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True"
+176.11932	621004	"Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False"
+177.12717	1444692	"Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True"
+178.13046	248007
+188.15579	251143	"Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20"
+191.14282	15899966	"Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True"
+192.14613	2258648
+206.16634	8855552	"Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"
+207.16969	1397502
+
+NAME: Celestolide
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1696.1
+PRECURSORMZ: 244.181
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H24O
+INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 42
+77.03825	487857	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+89.0382	408829	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+92.04346	2593039
+93.05132	721312
+105.06944	463424	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.0537	2575111	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.06147	573321	"Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8"
+117.06932	422612	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
+127.05358	424168	"Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7"
+128.06143	4033858	"Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False"
+129.06923	2929392	"Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
+130.0771	715921
+131.08493	4207516	"Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+132.08827	369849
+139.05356	404717	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+141.06921	2785824	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
+142.07701	941978
+143.08485	1608290	"Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True"
+145.10048	1209648	"Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True"
+152.06128	963460
+153.06911	1078484	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+154.07686	546139
+155.08473	1824512	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
+156.09254	1000989
+157.10036	733773
+159.11603	558837
+165.06906	672748	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
+169.10028	444928	"Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13"
+171.11597	1266821	"Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True"
+173.09522	14969032
+174.09854	1937450
+183.07951	456970	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
+185.09515	1292289
+186.09839	403025
+187.14717	1664976
+188.1185	500689
+201.12636	703110
+229.15759	32605792	"Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True"
+230.16087	5736290
+231.16425	465113
+244.181	14749756	"Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"
+245.1843	2726308
+
+NAME: Phantolide
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1737.4
+PRECURSORMZ: 244.18102
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H24O
+INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 40
+77.03824	493780	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+85.1008	485174	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+105.06943	427565	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.05372	2553329	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.05708	461186
+117.06934	467016	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
+128.06145	3449773	"Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False"
+129.06924	2017716	"Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True"
+130.07712	442873
+131.08496	2028725	"Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
+141.0692	4002902	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
+142.07703	2241288
+143.08487	1778939	"Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11"
+145.10046	4907542	"Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13"
+146.10382	537103
+152.06128	1044922
+153.06911	1659380	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+154.0769	746722
+155.08473	2249678	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
+156.09254	2443185
+157.10037	1574717
+159.11601	942428
+165.06908	507713	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
+169.10034	646589	"Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13"
+170.10811	1173260
+171.11592	2856790
+172.11928	467540
+173.09523	2638499	"Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True"
+183.07959	466453	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
+185.13156	2708116	"Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True"
+186.13939	1443984
+187.14716	7484051
+188.1505	1086975
+199.1107	577317
+213.12642	599437	"Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True"
+229.15759	41551280	"Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True"
+230.16087	7240607
+231.16425	575325
+244.18102	5408562	"Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"
+245.18433	1000284
+
+NAME: Tonalide
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1845.3
+PRECURSORMZ: 258.19778
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H26O
+INCHIKEY: DNRJTBAOUJJKDY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 46
+77.03857	420414	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+85.10118	395621	"Theoretical m/z 85.101177, Mass diff 0 (0.04 ppm), SMILES CC(C)C(C)C, Annotation [C6H14-H]+, Rule of HR True"
+91.05425	4918840	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.06206	1582310	"Theoretical m/z 92.062051, Mass diff 0 (0.1 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8]+, Rule of HR False"
+105.06989	482246	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.05421	2090638	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06201	372945	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06985	496619	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+128.062	2960069	"Theoretical m/z 128.062044, Mass diff 0 (0.34 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-6H]+, Rule of HR False"
+129.06982	1888530	"Theoretical m/z 129.069869, Mass diff 0 (0.38 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-5H]+, Rule of HR True"
+130.07764	360786
+131.08551	1065711	"Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+141.06981	2796885	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07768	2355920
+143.0855	1704029	"Theoretical m/z 143.085525, Mass diff 0 (0.17 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-5H]+, Rule of HR True"
+144.09329	469187	"Theoretical m/z 144.09335, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-4H]+, Rule of HR False"
+145.1011	5173900	"Theoretical m/z 145.101175, Mass diff 0 (0.51 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-3H]+, Rule of HR True"
+146.10443	624470
+152.06195	925009
+153.06978	1559379	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07758	738617
+155.0854	1835349	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.09325	1367710
+157.10107	2631013	"Theoretical m/z 157.10118, Mass diff 0 (0.7 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)CC)C, Annotation [C12H18-5H]+, Rule of HR True"
+158.10445	525997
+165.06979	611515	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+169.10107	781066	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+170.10881	840750
+171.11667	1310172	"Theoretical m/z 171.11682, Mass diff 0 (0.88 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C(C)C)C, Annotation [C13H20-5H]+, Rule of HR True"
+173.13232	941903	"Theoretical m/z 173.13247, Mass diff 0 (0.87 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C(C)C)C, Annotation [C13H20-3H]+, Rule of HR True"
+183.08034	482416	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+184.12456	571992
+185.09599	1303186	"Theoretical m/z 185.096099, Mass diff 0 (0.59 ppm), SMILES O=CC1=CC=C(C=C1C)C(C)(C)CC, Annotation [C13H18O-5H]+, Rule of HR True"
+187.1116	11073620	"Theoretical m/z 187.111749, Mass diff 0 (0.8 ppm), SMILES O=C(C1=CC(=CC=C1C)C(C)(C)C)C, Annotation [C13H18O-3H]+, Rule of HR True"
+188.11493	1494678
+199.14801	1287120	"Theoretical m/z 199.148126, Mass diff 0 (0.58 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CCC2(C)C, Annotation [C15H22-3H]+, Rule of HR True"
+200.15587	455126
+201.12726	4964368	"Theoretical m/z 201.127389, Mass diff 0 (0.64 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)(C)CC)C, Annotation [C14H20O-3H]+, Rule of HR True"
+202.13057	763652
+213.12732	411656	"Theoretical m/z 213.127395, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC(=C(C=C1C)C(C)C)C(C)(C)C, Annotation [C15H22O-5H]+, Rule of HR True"
+227.14296	466864	"Theoretical m/z 227.143045, Mass diff 0 (0.37 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CCC2(C)C, Annotation [C16H22O-3H]+, Rule of HR True"
+243.17429	34874372	"Theoretical m/z 243.174335, Mass diff 0 (0.19 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)CC2(C)C, Annotation [C17H24O-H]+, Rule of HR True"
+244.17755	6246278
+245.18097	483762
+258.19778	5737726	"Theoretical m/z 258.197816, Mass diff 0 (0.14 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)CC2(C)C)C, Annotation [C18H26O]+, Rule of HR False"
+259.20117	1113655
+
+NAME: Traseolide
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1831
+PRECURSORMZ: 217.14879
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H26O
+INCHIKEY: IMRYETFJNLKUHK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 17
+115.05371	2203380	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+128.06145	3045262	"Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False"
+129.06924	2520206	"Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True"
+131.08495	2125707	"Theoretical m/z 131.085519, Mass diff 0.001 (4.34 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
+139.0536	296342	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+141.0692	3492021	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
+142.07704	275760
+145.10049	909814	"Theoretical m/z 145.101175, Mass diff 0.001 (4.72 ppm), SMILES C=1C=C(C=CC=1C)CC(C)C, Annotation [C11H16-3H]+, Rule of HR True"
+159.11604	964889	"Theoretical m/z 159.11683, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)CC)C, Annotation [C12H18-3H]+, Rule of HR True"
+171.11592	5078112
+172.11926	1077045
+173.13158	4524123
+174.13495	658014
+185.13153	2645276
+215.142	17007714	"Theoretical m/z 215.143039, Mass diff 0.001 (4.83 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2)C, Annotation [C15H20O-H]+, Rule of HR True"
+216.14529	2692957
+217.14879	184345
+
+NAME: Galaxolide
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1830.6
+PRECURSORMZ: 258.19662
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H26O
+INCHIKEY: ONKNPOPIGWHAQC-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 59
+76.03041	290565	"Theoretical m/z 76.030753, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03823	396371	"Theoretical m/z 77.038578, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+84.09302	248218	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+85.10081	266053	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+89.03819	493604	"Theoretical m/z 89.038575, Mass diff 0 (4.33 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+105.06942	312306	"Theoretical m/z 105.069873, Mass diff 0 (4.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
+115.0537	2115083	"Theoretical m/z 115.054229, Mass diff 0.001 (4.6 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
+116.05705	390843
+117.0693	349352	"Theoretical m/z 117.069879, Mass diff 0.001 (4.94 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+128.06143	2988800	"Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False"
+129.06924	2445327	"Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True"
+130.07269	396084
+131.08493	731799	"Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
+139.05356	298525	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+141.06918	3364245	"Theoretical m/z 141.069875, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-7H]+, Rule of HR True"
+142.07701	2469096
+143.08482	2934842	"Theoretical m/z 143.085525, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-5H]+, Rule of HR True"
+144.08821	418408
+145.10046	878443	"Theoretical m/z 145.101175, Mass diff 0.001 (4.93 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
+152.06126	1051185
+153.06906	1985514	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+154.07687	1018495
+155.08472	2324340
+156.09256	1761996
+157.10034	3207379
+158.10374	562953
+159.116	931186
+165.06906	1250721	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
+166.07684	448621	"Theoretical m/z 166.07825, Mass diff 0.001 (0 ppm), Formula C13H10"
+167.08466	929497	"Theoretical m/z 167.086075, Mass diff 0.001 (0 ppm), Formula C13H11"
+168.09241	757716
+169.10028	1900262
+170.10815	1219884
+171.11592	4946132
+172.11929	1033323
+173.13158	952902
+181.10024	319981	"Theoretical m/z 181.101725, Mass diff 0.001 (0 ppm), Formula C14H13"
+182.10808	259126
+183.11592	1778630	"Theoretical m/z 183.11682, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)C(C)C2(C)C, Annotation [C14H20-5H]+, Rule of HR True"
+184.12373	852251
+185.1315	2521546
+186.1394	673912
+187.11075	1394223
+188.11862	632415
+197.13152	648804	"Theoretical m/z 197.132476, Mass diff 0.001 (4.85 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C15H22-5H]+, Rule of HR True"
+198.13925	1067441
+199.11075	764738	"Theoretical m/z 199.111739, Mass diff 0.001 (4.97 ppm), SMILES O2CC1=CC(=CC=C1CC2)C(C)(C)CC, Annotation [C14H20O-5H]+, Rule of HR True"
+201.12636	1092152
+213.16272	9485570	"Theoretical m/z 213.163773, Mass diff -0.001 (-4.94 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True"
+214.16602	2064280
+225.16266	484718	"Theoretical m/z 225.163772, Mass diff 0.001 (4.94 ppm), SMILES C1=C(C(=CC2=C1C(C)(C)C(C)C2(C)C)CC)C, Annotation [C17H26-5H]+, Rule of HR True"
+227.14186	443196
+228.1862	630448
+243.17317	24290150	"Theoretical m/z 243.174335, Mass diff 0.001 (4.79 ppm), SMILES O2CC1=CC3=C(C=C1CC2)C(C)(C)C(C)C3(C)C, Annotation [C17H24O-H]+, Rule of HR True"
+244.17647	4434435
+245.17976	412224
+257.18899	284730	"Theoretical m/z 257.190002, Mass diff -0.001 (-3.94 ppm), SMILES CC12CCC3C(CCC4C=[C+]CCC34)C1CCC2=O, Annotation [C18H25O]+, Rule of HR True"
+258.19662	4498180	"Theoretical m/z 258.197816, Mass diff 0.001 (4.63 ppm), SMILES O2CC1=CC3=C(C=C1C(C)C2)C(C)(C)C(C)C3(C)C, Annotation [C18H26O]+, Rule of HR False"
+259.19992	886333
+
+NAME: Aldrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1940.1
+PRECURSORMZ: 332.89548
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H8Cl6
+INCHIKEY: QBYJBZPUGVGKQQ-SJJAEHHWSA-N
+INCHI: 
+SMILES: C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 166
+70.07742	177641
+71.08522	171676
+74.01479	85058	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02262	203477	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03825	454328	"Theoretical m/z 77.038579, Mass diff 0 (4.27 ppm), SMILES CC1CCCC1, Annotation [C6H12-7H]+, Rule of HR True"
+78.04609	82270	"Theoretical m/z 78.046404, Mass diff 0 (4.02 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False"
+79.05389	1332865	"Theoretical m/z 79.054229, Mass diff 0 (4.29 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True"
+80.05723	90682
+81.9232	75395
+82.94463	100370	"Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
+83.97584	97805
+84.09302	240250
+84.98364	124825	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+85.00697	200685	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.06445	134033
+85.1008	353565
+86.0147	160581	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02259	84084	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.03818	106654	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+92.00302	82717
+93.0109	373415
+94.04094	92913
+95.97574	97011
+96.98356	212496	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.0147	240233
+99.02252	204843	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+99.11642	91227
+100.00705	117671
+101.01484	1145507	"Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl"
+102.004	80407
+102.04603	170496	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.01187	398164
+106.94453	205811	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+107.97568	131130
+108.94158	262666
+108.98352	123286	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.99133	416902
+110.49297	86543
+110.9898	310917
+113.01474	202503	"Theoretical m/z 113.015803, Mass diff 0.001 (0 ppm), Formula C6H6Cl"
+114.97176	128477
+115.05373	168487	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.90546	118881	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
+118.90254	150427
+119.97556	116175
+120.98336	184345	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
+123.02232	112677	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
+125.01475	158685	"Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl"
+126.04579	108477
+126.97172	127178
+127.97025	89063
+129.93668	81764
+130.9444	117497	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.93361	122411
+132.94145	165322
+134.97574	68735	"Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2"
+136.97267	75498
+140.90526	208667	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
+142.9024	264294
+144.94141	152810
+146.99881	98781	"Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl"
+149.0226	137127
+150.04568	351892
+151.05341	188058	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
+152.06128	328214
+156.9597	102041	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
+158.95673	98532
+160.00662	120409
+164.90518	73688	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
+166.90225	152951
+168.9178	88418
+180.95978	84634	"Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2"
+182.97549	135860	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
+184.00647	117981
+184.97255	118804	"Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3"
+186.02212	864875
+187.02991	258207	"Theoretical m/z 187.031453, Mass diff 0.001 (0 ppm), Formula C12H8Cl"
+188.0191	286420
+189.02702	68073
+190.92067	741218	"Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
+191.92392	78734
+192.91771	767828	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
+193.96761	179595
+194.91473	297216
+195.96464	140189
+200.88158	125181
+202.87868	183411
+204.8756	93896
+205.92554	73194
+206.97519	127597	"Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2"
+208.92386	96879
+209.01076	148465
+213.88946	410739
+215.88652	550180
+216.93628	523654	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
+217.88364	333074
+217.93962	73703
+218.93335	450634	"Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4"
+219.98303	1206975
+220.93048	146093
+220.99112	770361	"Theoretical m/z 220.992481, Mass diff 0.001 (0 ppm), Formula C12H7Cl2"
+221.9801	960035
+222.98819	529350
+223.97717	240980
+224.88164	115385	"Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4"
+224.98498	90942
+225.88951	208048
+226.89729	545647	"Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
+227.88648	272590
+228.89436	582051
+229.88361	169820
+229.94408	374911
+230.89143	274213
+231.9411	216771
+233.93843	66312
+234.84258	283794	"Theoretical m/z 234.843713, Mass diff 0.001 (4.83 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
+236.83964	448307
+238.83667	298111
+240.834	94780
+242.95148	76664	"Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3"
+247.85039	409588
+248.85869	168967
+249.84744	681279
+250.85564	485652
+251.84439	472079
+252.8942	432262
+253.84154	144277
+254.89146	199070
+254.95183	1697762	"Theoretical m/z 254.953508, Mass diff 0.001 (0 ppm), Formula C12H6Cl3"
+255.96024	890171
+256.94888	1679928
+257.95718	855043
+258.94598	659103
+259.95432	263760
+260.85821	4068463	"Theoretical m/z 260.859369, Mass diff 0.001 (4.44 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
+260.96179	94404
+261.8613	333687
+262.85522	6608206	"Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
+263.85828	618644
+264.85223	4209659
+264.91296	137618	"Theoretical m/z 264.914536, Mass diff 0.001 (0 ppm), Formula C10H5Cl4"
+265.85513	471082
+266.8493	1346223
+266.91003	184949	"Theoretical m/z 266.906864, Mass diff -0.004 (0 ppm), Formula C7H8Cl5"
+267.85226	171243
+268.8464	291628
+268.90683	84589
+290.92831	1584173	"Theoretical m/z 290.929651, Mass diff 0.001 (4.61 ppm), SMILES C1=CC2CC1C4C2C3(C(=C(C4(C3)Cl)Cl)Cl)Cl, Annotation [C12H10Cl4-3H]+, Rule of HR True"
+291.93109	220839
+292.92538	2006302
+293.92828	256630
+294.9223	987112
+295.82669	675509
+295.92493	123355
+296.91931	213076
+297.82376	1309095
+298.82684	103267
+299.82083	1044695
+300.82407	74824
+301.81787	447496
+303.81479	102898
+326.90485	178886	"Theoretical m/z 326.90633, Mass diff 0.001 (4.53 ppm), SMILES C1=CC2CC1C3C2C4(C(=C(C3(C4Cl)Cl)Cl)Cl)Cl, Annotation [C12H9Cl5-H]+, Rule of HR True"
+327.89389	82640
+328.90173	264404
+329.89066	77595
+330.89865	182364
+
+NAME: Endosulfan
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2024.5
+PRECURSORMZ: 403.03317
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H6Cl6O3S
+INCHIKEY: RDYMFSUJUZBWLH-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 156
+70.07768	26184
+71.08549	20542
+72.08884	4194
+72.98387	4399	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01507	13354	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02289	9178	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+78.99445	25328	"Theoretical m/z 78.995067, Mass diff 0 (0 ppm), Formula C2H4ClO"
+79.05421	19851	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+79.92557	7567
+80.06199	3147
+80.91573	5573
+81.0335	3089	"Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O"
+81.06987	10217
+81.92354	4810
+82.94495	4517	"Theoretical m/z 82.94498, Mass diff 0 (0.36 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
+83.97614	17336
+84.09335	30306
+84.98396	28313	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+85.0648	24874
+86.01504	12306	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+86.10445	3098
+87.02287	3994	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.03853	5074	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+93.94122	6032
+94.93138	8337
+95.04909	4736	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+96.98399	14255	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.06479	10442
+97.10117	9040
+98.01516	21028
+98.07259	23310
+98.10896	28660
+99.04409	27534	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
+99.11678	44396
+101.96442	43285
+102.96296	41084	"Theoretical m/z 102.962053, Mass diff -0.001 (0 ppm), Formula H4ClO2S"
+103.96147	9445
+106.94494	15312	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+107.97611	16364
+108.05688	3578
+108.96059	9966	"Theoretical m/z 108.96118, Mass diff 0 (0 ppm), Formula C3H3Cl2"
+109.10111	3592
+110.10889	6199
+110.95764	28209
+111.11676	4227
+116.90591	20174	"Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3"
+117.9368	3297
+118.90298	36211
+119.94345	13244
+120.94188	8525
+120.96057	12350	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
+121.02833	8146	"Theoretical m/z 121.028954, Mass diff 0 (0 ppm), Formula C7H5O2"
+121.06467	20254
+122.94395	6347	"Theoretical m/z 122.943816, Mass diff -0.001 (0 ppm), Formula H5Cl2OS"
+122.9575	6644
+122.99941	8148	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.13237	3586
+128.06195	9935
+128.15581	4570
+129.01	3724	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+129.06976	4296
+129.93707	12954
+130.99141	8499	"Theoretical m/z 130.989982, Mass diff -0.002 (0 ppm), Formula C5H4ClO2"
+131.08543	8274
+132.9839	25857	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.99162	8523
+134.99947	9486	"Theoretical m/z 135.000153, Mass diff 0 (0 ppm), Formula C8H4Cl"
+135.08034	7112
+136.00737	17617
+138.00453	2819
+140.90581	26526	"Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
+142.90298	32116
+151.02394	6760	"Theoretical m/z 151.021761, Mass diff -0.003 (0 ppm), Formula C8H7OS"
+152.06186	4226
+156.9605	11736	"Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2"
+158.95752	3667
+163.05402	5679
+164.90587	15544	"Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3"
+165.06969	10273
+166.90289	15678
+168.96036	8626	"Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2"
+169.06442	2750
+169.96822	94360
+170.97595	16993	"Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2"
+171.96532	62742	"Theoretical m/z 171.9619, Mass diff -0.004 (0 ppm), Formula C9O2S"
+173.94957	7229
+174.96368	8681	"Theoretical m/z 174.962053, Mass diff -0.002 (0 ppm), Formula C6H4ClO2S"
+179.92918	4739
+190.92145	17779	"Theoretical m/z 190.922208, Mass diff 0 (0 ppm), Formula C7H2Cl3"
+192.93703	72804	"Theoretical m/z 192.937858, Mass diff 0 (0 ppm), Formula C7H4Cl3"
+194.93414	54582	"Theoretical m/z 194.930753, Mass diff -0.004 (0 ppm), Formula C8ClO2S"
+196.97501	13413	"Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3"
+200.88258	12945	"Theoretical m/z 200.88269, Mass diff 0 (0.55 ppm), SMILES C1CC(C(C1Cl)(Cl)Cl)Cl, Annotation [C5H6Cl4-5H]+, Rule of HR True"
+202.87956	20250
+203.92929	91395
+204.8765	7690	"Theoretical m/z 204.87815, Mass diff 0.001 (0 ppm), Formula C4HCl4O"
+204.93721	77105	"Theoretical m/z 204.937858, Mass diff 0 (0 ppm), Formula C8H4Cl3"
+205.92642	95919
+206.93416	78660	"Theoretical m/z 206.938252, Mass diff 0.004 (0 ppm), Formula C4H6Cl3O3"
+207.03215	3252
+207.92339	41952
+208.03172	2662
+208.93127	22810
+213.89038	4764
+215.90591	3835
+226.89813	7911	"Theoretical m/z 226.898335, Mass diff 0 (0.9 ppm), SMILES CC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4-7H]+, Rule of HR True"
+228.89549	7592	"Theoretical m/z 228.89928, Mass diff 0.003 (0 ppm), Formula C3H5Cl4O3"
+229.00113	4334
+234.84352	111863	"Theoretical m/z 234.843713, Mass diff 0 (0.82 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
+235.852	4576
+236.84052	180890
+237.84834	12470
+238.8376	124358	"Theoretical m/z 238.839178, Mass diff 0.001 (0 ppm), Formula C4Cl5O"
+238.8981	180260	"Theoretical m/z 238.898886, Mass diff 0 (0 ppm), Formula C8H3Cl4"
+239.90665	47507
+240.83458	40326
+240.89517	265856	"Theoretical m/z 240.89928, Mass diff 0.004 (0 ppm), Formula C4H5Cl4O3"
+241.90362	56950
+242.83218	3872
+242.8922	155702	"Theoretical m/z 242.893254, Mass diff 0.001 (4.34 ppm), SMILES OCC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4O-7H]+, Rule of HR True"
+243.90076	26569
+244.90805	53944	"Theoretical m/z 244.908904, Mass diff 0.001 (3.49 ppm), SMILES OCC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4O-5H]+, Rule of HR True"
+245.89642	3576
+247.85112	5232
+249.86223	16979
+251.85994	8553
+260.85922	53653	"Theoretical m/z 260.859369, Mass diff 0 (0.57 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
+262.85629	76588	"Theoretical m/z 262.860307, Mass diff 0.003 (0 ppm), Formula C3H4Cl5O3"
+264.85327	51059	"Theoretical m/z 264.854828, Mass diff 0.001 (0 ppm), Formula C6H2Cl5O"
+266.85037	11536
+269.81244	86633
+270.90582	17078
+271.80948	169342
+272.81317	5699
+272.90292	3662
+273.80649	143601
+274.80975	3715
+274.87488	106368	"Theoretical m/z 274.875024, Mass diff 0 (0.52 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True"
+275.8035	62474
+275.86432	9114
+276.87183	164203	"Theoretical m/z 276.875957, Mass diff 0.004 (0 ppm), Formula C4H6Cl5O3"
+277.80054	13272
+277.87521	14314
+278.8689	101744	"Theoretical m/z 278.869933, Mass diff 0.001 (3.7 ppm), SMILES OCC1CC(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H9Cl5O-5H]+, Rule of HR True"
+279.87259	5643
+280.866	35280	"Theoretical m/z 280.863373, Mass diff -0.003 (0 ppm), Formula C8Cl3O3S"
+284.02969	2774
+304.88538	71204	"Theoretical m/z 304.885583, Mass diff 0 (0.67 ppm), SMILES OCC1C(C)C2(C(=C(C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C9H9Cl5O-3H]+, Rule of HR True"
+306.88226	106729
+307.88522	6426
+308.87933	68975	"Theoretical m/z 308.880492, Mass diff 0.001 (3.76 ppm), SMILES OCC1C(CO)C(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C8H11Cl5O2-5H]+, Rule of HR True"
+310.8764	23617
+339.85382	22275
+341.85101	45438
+343.84787	41651
+345.84497	13400
+
+NAME: Heptachlor
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1871.1
+PRECURSORMZ: 373.8128
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H5Cl7
+INCHIKEY: FRCCEHPWNOQAEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 135
+70.07739	263476
+71.0852	193256
+72.98362	72080	"Theoretical m/z 72.983957, Mass diff 0 (4.61 ppm), SMILES C=CCCl, Annotation [C3H5Cl-3H]+, Rule of HR True"
+81.92321	71778
+82.94462	81505	"Theoretical m/z 82.94498, Mass diff 0 (4.34 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
+83.97578	111020
+84.09301	284248
+84.94167	147823
+85.00693	217062	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.06442	137723
+85.10078	692039
+86.01469	109288	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+94.9679	79974	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.97573	96559
+96.98355	421688	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.98206	403895
+98.0147	170956
+98.10859	95835
+98.99918	516011	"Theoretical m/z 98.999605, Mass diff 0 (4.29 ppm), SMILES C1=CC(CC1)Cl, Annotation [C5H7Cl-3H]+, Rule of HR True"
+99.11639	106698
+100.00696	3857399
+101.01036	290316
+102.00404	1243074
+103.00742	134790
+103.05375	138697
+106.94449	82882	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+107.97556	144783
+108.98348	157926	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+113.96394	191212
+114.96245	406553
+115.97033	231577
+116.90541	219326	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
+118.90249	342301
+119.94297	215718
+120.89951	179778
+120.94141	118814
+122.01454	101573
+123.02228	166384	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
+124.03011	106500
+125.038	82117	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
+129.93658	149810
+130.9444	69415	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.95219	504321
+131.97552	67955
+132.9507	593791
+132.98335	87135	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
+133.45229	68627
+133.94926	392270
+134.97563	664421	"Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2"
+135.9649	172069
+136.97267	372132
+140.90529	289623	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
+142.90234	300183
+144.89934	114427
+157.99094	73718
+158.9988	150127	"Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl"
+160.00658	528204
+161.00993	87460
+162.00366	158231
+164.90501	151355	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
+166.90212	185756	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
+168.93639	237290	"Theoretical m/z 168.937858, Mass diff 0.001 (0 ppm), Formula C5H4Cl3"
+169.96744	65713
+170.93341	143150
+182.97536	125311	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
+184.97235	75388
+192.9176	96634	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
+193.96744	607111
+194.97533	186017	"Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2"
+195.96448	417843
+196.97238	85367
+197.96141	70852
+200.88174	101981	"Theoretical m/z 200.88269, Mass diff 0.001 (4.73 ppm), SMILES C1CC(C(C1Cl)(Cl)Cl)Cl, Annotation [C5H6Cl4-5H]+, Rule of HR True"
+202.87875	154799
+203.92844	120526
+204.87567	97407
+205.92551	119332
+216.93623	230694	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
+218.93327	230036
+222.98146	84457
+227.92845	121342
+228.93628	101263
+229.94403	950855
+230.93352	175994
+231.94107	859297
+232.94418	122255
+233.93808	266484
+234.84256	1778175	"Theoretical m/z 234.843713, Mass diff 0.001 (4.91 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
+235.85074	600006
+236.83958	2976981
+237.8477	1044661
+238.83659	1961412
+239.8447	690212
+240.8336	700361
+240.89403	87822	"Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5"
+241.84187	238663
+242.83076	115939
+250.89732	99707	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
+252.89415	129094
+254.89151	67022
+263.90497	933872
+264.91269	246171
+265.90201	1205287
+266.90973	267821
+267.89905	615887
+268.90793	141431
+269.81137	3275228
+269.89624	124295
+270.81467	171862
+271.80835	6382147
+272.81162	335156
+273.80539	5028100
+274.8085	257477
+275.80234	2098279
+276.80557	108965
+277.79944	503315
+298.87351	251577
+299.88162	134566
+300.87057	400256
+301.87897	175869
+302.86762	277915
+303.87573	119276
+304.86462	76296
+334.84998	595616
+335.85358	66965
+336.84702	1145708
+337.85034	114240
+338.84393	892205
+339.84705	98616
+340.84097	397252
+342.83758	90355
+369.81882	89592	"Theoretical m/z 369.820557, Mass diff 0.002 (4.7 ppm), SMILES C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H5Cl7]+, Rule of HR False"
+371.8157	207108
+373.8128	185914
+375.80978	111903
+
+NAME: cis-Heptachlor epoxide
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2026.1
+PRECURSORMZ: 389.80774
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H5Cl7O
+INCHIKEY: ZXFXBSWRVIQKOD-UHFFFAOYSA-N
+INCHI: 
+SMILES: C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 193
+70.07742	279853
+71.08523	177786
+72.98366	91164	"Theoretical m/z 72.983954, Mass diff 0 (4.03 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True"
+74.01477	63609	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+74.99928	66745	"Theoretical m/z 74.999605, Mass diff 0 (4.33 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True"
+81.03317	2056382	"Theoretical m/z 81.033494, Mass diff 0 (4 ppm), SMILES O1C2CCCC12, Annotation [C5H8O-3H]+, Rule of HR True"
+81.9232	60463
+82.0365	142280
+82.94463	218478	"Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
+83.97582	111557
+84.09302	319740
+84.9417	323459
+85.00694	178886	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.1008	619563
+86.01472	156325	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+86.99924	590087	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+88.99629	214714
+89.03818	221054	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+94.96796	82649	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.97575	124585
+96.98356	237685	"Theoretical m/z 96.983952, Mass diff 0 (4.04 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-7H]+, Rule of HR True"
+98.01468	137643
+98.98055	128989
+99.11639	83121
+106.94454	234406	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+107.97562	146974
+108.46789	101152
+108.94151	347675
+108.98347	197476	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.46639	117550
+110.0146	96458
+110.95725	101179
+111.02242	153230	"Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
+114.994	602328	"Theoretical m/z 114.994516, Mass diff 0.001 (4.49 ppm), SMILES O1C2CCC(C12)Cl, Annotation [C5H7ClO-3H]+, Rule of HR True"
+116.90544	238676	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
+116.991	191103
+118.90252	279382
+119.9755	154752
+120.89951	92731	"Theoretical m/z 120.901473, Mass diff 0.001 (0 ppm), Formula Cl3O"
+120.98341	245802	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
+121.9726	73381
+122.9757	529330	"Theoretical m/z 122.976831, Mass diff 0.001 (0 ppm), Formula C4H5Cl2"
+124.97279	290566
+126.44679	75065
+129.93657	143750
+130.94437	136183	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.93372	129834
+132.94136	210304
+140.90532	367870	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
+142.90237	417064
+144.8994	206725	"Theoretical m/z 144.901473, Mass diff 0.002 (0 ppm), Formula C2Cl3O"
+144.9413	82149
+146.99889	314763	"Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl"
+148.00662	75598
+148.99585	121815
+149.02258	115737
+150.97046	293979	"Theoretical m/z 150.971745, Mass diff 0.001 (0 ppm), Formula C5H5Cl2O"
+152.96742	178149
+154.94403	85082	"Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2"
+156.95982	167329	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
+158.95694	96594
+164.90511	158565	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
+166.90218	259666	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
+168.91783	161890
+169.96773	97224
+180.95962	234476	"Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2"
+181.96747	252647
+182.91571	336264	"Theoretical m/z 182.917123, Mass diff 0.001 (0 ppm), Formula C5H2Cl3O"
+182.97533	614913	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
+183.96463	171182
+184.91274	415098
+184.97237	229749
+186.90973	106617
+190.92062	411414	"Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
+192.91776	418680	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
+193.92117	61139
+194.91476	144873	"Theoretical m/z 194.917123, Mass diff 0.002 (0 ppm), Formula C6H2Cl3O"
+200.88164	141747
+202.87884	200874
+203.92853	278670
+204.87598	175628	"Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O"
+204.9364	78856	"Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
+205.92555	251357
+206.93349	83247
+207.92271	79521
+213.88948	164928
+214.92056	83591	"Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3"
+215.88655	324863
+216.93631	1078112	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
+217.92563	317325
+218.93332	962800
+219.92313	222403
+220.93047	296279	"Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O"
+221.9202	103165
+224.88164	74894	"Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4"
+225.88953	96617
+226.89734	256181	"Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
+227.88657	137554
+228.89438	215973
+229.88385	71980
+230.89163	89757	"Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O"
+232.93109	88551	"Theoretical m/z 232.932773, Mass diff 0.001 (0 ppm), Formula C9H4Cl3O"
+234.84262	1090444	"Theoretical m/z 234.843713, Mass diff 0.001 (4.65 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
+234.92798	71101
+235.85149	105721
+236.83963	1781298
+237.8894	297193
+238.83666	1156654	"Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O"
+238.89738	146045
+239.88648	267444
+240.83366	377044
+240.89432	199705
+241.88348	113660
+242.83086	63311
+242.89127	104712
+244.93091	96156	"Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O"
+245.93896	120709
+246.92801	78410
+247.85037	106597
+247.9361	85464
+248.85831	101916
+249.84741	182838
+250.89717	1053153	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
+251.84445	135972
+251.90584	403706
+252.89421	1374350
+253.84157	58378
+253.90283	369965
+254.89142	823106
+255.90002	170015
+256.88879	320936	"Theoretical m/z 256.886128, Mass diff -0.003 (0 ppm), Formula C5H6Cl5O"
+258.88605	95159
+260.85821	1332792	"Theoretical m/z 260.859369, Mass diff 0.001 (4.44 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
+261.86151	85834
+262.85522	2173622	"Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
+263.85837	151115
+264.8523	1388188	"Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O"
+265.85553	100973
+266.8493	483580
+268.84647	107291
+269.81137	338715
+271.80844	633755
+272.85821	124209	"Theoretical m/z 272.85938, Mass diff 0.001 (4.29 ppm), SMILES C1CC(C2C1C(C(C2Cl)(Cl)Cl)Cl)Cl, Annotation [C8H9Cl5-7H]+, Rule of HR True"
+273.80551	531677
+274.85522	155065	"Theoretical m/z 274.852241, Mass diff -0.004 (0 ppm), Formula C5H5Cl6"
+275.80249	232986
+275.86322	109212
+276.85226	99186	"Theoretical m/z 276.854828, Mass diff 0.002 (0 ppm), Formula C7H2Cl5O"
+277.86066	61327
+278.89191	149734	"Theoretical m/z 278.8938, Mass diff 0.001 (0 ppm), Formula C10H3Cl4O"
+279.89987	636380
+280.88922	252086	"Theoretical m/z 280.886128, Mass diff -0.004 (0 ppm), Formula C7H6Cl5O"
+281.89688	840756
+282.88629	188431
+283.89386	386298
+284.81589	132037
+284.90164	68343
+285.89059	82121
+286.85483	90185
+286.87372	443779	"Theoretical m/z 286.875564, Mass diff 0.001 (0 ppm), Formula C9H4Cl5"
+288.87079	603399
+290.86786	381721
+292.86499	116737
+297.86603	68570
+299.86264	96378
+301.85968	60487
+314.86844	746391	"Theoretical m/z 314.869928, Mass diff 0.001 (4.72 ppm), SMILES O1C2CC3C(C12)C4(C(=C(C3(C4Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl5O-3H]+, Rule of HR True"
+315.8714	72431
+316.86536	1222992
+317.86826	115399
+318.8624	835895
+319.86551	80122
+320.8595	280259
+324.84653	93455
+326.84412	67194
+332.83432	153950
+334.83145	289832
+336.82858	238542
+338.82483	99116	"Theoretical m/z 338.823834, Mass diff -0.002 (0 ppm), Formula C6H6Cl7O"
+350.84488	3011829	"Theoretical m/z 350.846607, Mass diff 0.002 (4.92 ppm), SMILES O1C2CC3C(C12)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H6Cl6O-H]+, Rule of HR True"
+351.84827	325409
+352.84183	5820915
+353.84524	627164
+354.83884	4702966
+355.84219	509230
+356.83588	1971814
+357.83929	204856
+358.83282	468435
+360.82968	59998
+385.81372	71043	"Theoretical m/z 385.815448, Mass diff 0.002 (4.48 ppm), SMILES O1C2CC3(C(=C(C(CC(C12)Cl)(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H6Cl7O-H]+, Rule of HR True"
+387.81076	167463
+389.80774	156840
+391.80478	83408
+
+NAME: Endosulfan sulphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2328.8
+PRECURSORMZ: 422.80997
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H6Cl6O4S
+INCHIKEY: AAPVQEMYVNZIOO-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 167
+70.07741	139787
+71.08521	87795
+74.01477	12223	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+77.03825	16525	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.92527	21656
+81.92323	24025
+82.94465	30847	"Theoretical m/z 82.94498, Mass diff 0 (3.98 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
+83.97582	32485
+84.09303	100793
+84.98361	68509	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+85.06445	44239
+85.1008	218862
+86.01473	31243	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+86.10412	13875
+87.02259	20013	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+94.93099	14596
+95.93879	24662
+95.97562	14400
+96.98357	21711	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.0358	24324
+98.10859	41065
+99.02251	39661	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+99.11639	77203
+101.96404	127826
+102.96255	118641	"Theoretical m/z 102.962053, Mass diff -0.001 (0 ppm), Formula H4ClO2S"
+103.96106	34890
+106.94453	44667	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+107.97556	28972
+108.94154	51618
+116.90546	46964	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
+118.90251	76581
+119.943	61690
+120.94155	73724
+121.02781	62339	"Theoretical m/z 121.028954, Mass diff 0.001 (0 ppm), Formula C7H5O2"
+121.06421	26472
+122.99889	33593	"Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl"
+129.93654	23102
+130.9444	19793	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.93356	12321
+132.98337	59712	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
+133.99116	10488
+134.07191	11834
+134.99901	17710	"Theoretical m/z 135.000153, Mass diff 0.001 (0 ppm), Formula C8H4Cl"
+136.00674	37247
+140.90526	63104	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
+142.90234	79187
+144.89932	25378	"Theoretical m/z 144.901473, Mass diff 0.002 (0 ppm), Formula C2Cl3O"
+145.96773	13390
+147.11609	10237
+149.02258	12490	"Theoretical m/z 149.023869, Mass diff 0.001 (0 ppm), Formula C8H5O3"
+152.06126	11841
+156.95987	43876	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
+158.95686	31788
+164.90482	30299	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
+166.9021	48484	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
+168.91782	36361
+169.96759	170800
+170.95676	43352	"Theoretical m/z 170.953508, Mass diff -0.004 (0 ppm), Formula C5H6Cl3"
+171.96462	114685	"Theoretical m/z 171.9619, Mass diff -0.003 (0 ppm), Formula C9O2S"
+172.97256	17329	"Theoretical m/z 172.969725, Mass diff -0.003 (0 ppm), Formula C9HO2S"
+173.94904	18918
+179.92865	10734
+181.92566	10689
+190.92076	89137	"Theoretical m/z 190.920582, Mass diff -0.001 (0 ppm), Formula C5ClO4S"
+191.00011	10275
+191.9287	15837
+192.91774	138366	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
+192.97934	50283	"Theoretical m/z 192.98231, Mass diff 0.002 (0 ppm), Formula C7H7Cl2O2"
+193.92531	14762
+194.93318	77683	"Theoretical m/z 194.930753, Mass diff -0.003 (0 ppm), Formula C8ClO2S"
+200.88155	58949
+202.87871	80651
+203.92848	182471
+204.87588	41718	"Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O"
+204.93639	119101	"Theoretical m/z 204.936232, Mass diff -0.001 (0 ppm), Formula C6H2ClO4S"
+205.92555	191792
+206.93347	120074
+207.03137	28672
+207.92267	71503
+208.93037	38741	"Theoretical m/z 208.932773, Mass diff 0.002 (0 ppm), Formula C7H4Cl3O"
+213.88942	22045
+215.8862	29863
+216.93593	34935	"Theoretical m/z 216.936232, Mass diff 0 (0 ppm), Formula C7H2ClO4S"
+217.88354	9880
+218.93289	35917
+220.93057	13207	"Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O"
+224.88171	12392	"Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4"
+225.8894	17396
+226.89723	453938	"Theoretical m/z 226.898335, Mass diff 0.001 (4.87 ppm), SMILES CC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4-7H]+, Rule of HR True"
+227.90042	58631
+228.89432	556679
+229.89764	52312
+230.89131	284496
+231.89491	18317
+232.8884	59967
+234.84259	395308	"Theoretical m/z 234.843713, Mass diff 0.001 (4.78 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
+235.8508	97523
+236.83963	661820	"Theoretical m/z 236.834965, Mass diff -0.005 (0 ppm), Formula HCl4O4S"
+237.84795	168417
+238.83667	420563	"Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O"
+238.8972	223271	"Theoretical m/z 238.89726, Mass diff 0 (0 ppm), Formula C6HCl2O4S"
+239.84492	195085
+239.90524	92587
+240.83376	145033
+240.89423	294533	"Theoretical m/z 240.891214, Mass diff -0.004 (0 ppm), Formula C5H6Cl5"
+241.84163	37703
+241.90237	145113
+242.83072	23335
+242.89143	156716
+243.89993	52775
+244.88849	36218
+247.85043	12873
+249.84752	16525
+250.89728	96513	"Theoretical m/z 250.89726, Mass diff -0.001 (0 ppm), Formula C7HCl2O4S"
+251.90546	67430
+252.89426	130194
+253.90242	72598
+254.89151	66944	"Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O"
+255.89941	32045
+256.90778	101367	"Theoretical m/z 256.90945, Mass diff 0.001 (0 ppm), Formula C8H5Cl4O"
+258.90485	101618	"Theoretical m/z 258.902345, Mass diff -0.003 (0 ppm), Formula C9HCl2O3S"
+260.85828	157998	"Theoretical m/z 260.859369, Mass diff 0.001 (4.17 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
+262.85522	190102	"Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
+263.86325	12749
+264.85232	116277	"Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O"
+266.84949	43460
+269.81134	502628
+270.81482	27554
+270.90463	14000	"Theoretical m/z 270.909844, Mass diff 0.005 (0 ppm), Formula C5H7Cl4O4"
+271.80841	980783
+272.81171	56106
+273.80545	782545
+273.8656	32540
+274.80905	42694
+274.87381	158136	"Theoretical m/z 274.875024, Mass diff 0.001 (4.42 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True"
+275.80243	331642
+275.86316	70271
+276.80551	12792
+276.87085	255121	"Theoretical m/z 276.868458, Mass diff -0.003 (0 ppm), Formula C9Cl3O2S"
+277.79938	78220
+277.85971	57912
+278.86783	167746
+279.87131	16551
+280.86487	54385	"Theoretical m/z 280.863373, Mass diff -0.002 (0 ppm), Formula C8Cl3O3S"
+281.04977	25771
+286.87372	122786	"Theoretical m/z 286.87503, Mass diff 0.001 (4.57 ppm), SMILES C1(=C(C2(C(C)C(C)C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C9H9Cl5-5H]+, Rule of HR True"
+288.87082	203556	"Theoretical m/z 288.867891, Mass diff -0.003 (0 ppm), Formula C6H7Cl6"
+289.87405	11856
+290.86786	125539
+292.86511	43365	"Theoretical m/z 292.863373, Mass diff -0.002 (0 ppm), Formula C9Cl3O3S"
+308.83469	20591	"Theoretical m/z 308.836053, Mass diff 0.001 (4.41 ppm), SMILES C1(=C(C2(C(C)CC1(C2(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C8H6Cl6-3H]+, Rule of HR True"
+310.83197	36562	"Theoretical m/z 310.836985, Mass diff 0.004 (0 ppm), Formula C4H5Cl6O3"
+312.82864	29301
+354.8298	31804
+356.82696	48809	"Theoretical m/z 356.824706, Mass diff -0.003 (0 ppm), Formula C5H7Cl6O3S"
+358.82431	39222
+384.84064	167429	"Theoretical m/z 384.842395, Mass diff 0.002 (4.56 ppm), SMILES O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3Cl)Cl)Cl)Cl)Cl), Annotation [C9H7Cl5O4S-H]+, Rule of HR True"
+385.8447	14415
+386.83771	270680	"Theoretical m/z 386.8319, Mass diff -0.006 (0 ppm), Formula C9H5Cl6O4"
+387.84058	26843
+388.83456	184373
+389.83795	15376
+390.83173	60628
+419.80957	59112	"Theoretical m/z 419.81125, Mass diff 0.002 (4 ppm), SMILES O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl), Annotation [C9H6Cl6O4S]+, Rule of HR False"
+421.80637	113096
+423.80322	87925
+425.80032	34503
+
+NAME: Endrin ketone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2430.1
+PRECURSORMZ: 381.86227
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H8Cl6O
+INCHIKEY: IZHZFAQWVKBTSL-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 234
+70.07741	143563
+71.08521	96487
+72.98366	71606	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01479	39699	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02262	82203	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03824	158965	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04608	22292	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.0539	192355	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+79.92523	23414
+80.06168	19959	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
+81.06955	18686	"Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9"
+81.92323	31492
+82.9446	68004	"Theoretical m/z 82.94498, Mass diff 0 (4.58 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
+83.04878	32309	"Theoretical m/z 83.049139, Mass diff 0 (4.33 ppm), SMILES O=C(CC)CC, Annotation [C5H9O-2H]+, Rule of HR False"
+83.08518	27467
+83.97579	31263
+84.09302	131523
+84.94167	111036
+84.9836	63454	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+85.1008	332139
+86.01472	82131	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+86.50701	189172
+87.02257	114608	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+87.50552	68289
+88.03037	21427	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03818	61838	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.48755	32355
+92.04915	67373
+95.93883	18757
+96.98357	66559	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01476	42847
+98.10859	84829
+98.99919	213661	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+99.11641	91770
+100.05146	54383
+101.01485	279694	"Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl"
+102.04603	66891	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.01187	72208
+103.05377	91463	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+103.48738	72390
+104.02522	44510	"Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
+104.0616	45136	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+104.48598	79231
+105.03307	33199	"Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
+105.06944	28936	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+105.49382	20420
+106.0409	16265	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
+106.9445	64891	"Theoretical m/z 106.944984, Mass diff 0 (4.52 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-5H]+, Rule of HR True"
+107.04868	48328	"Theoretical m/z 107.049141, Mass diff 0 (-4.31 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+107.97562	22714
+108.05653	62331	"Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O"
+108.94157	117587
+110.95716	23408
+110.99912	72024	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+111.04357	68816
+112.0469	20920
+113.01477	256742	"Theoretical m/z 113.015803, Mass diff 0 (0 ppm), Formula C6H6Cl"
+114.01816	45571
+115.05371	110289	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+118.04079	18856	"Theoretical m/z 118.041865, Mass diff 0.001 (0 ppm), Formula C8H6O"
+118.94444	27113	"Theoretical m/z 118.94553, Mass diff 0.001 (0 ppm), Formula C4HCl2"
+120.98338	26993	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
+121.02779	25744
+122.47409	21207
+122.97802	21137	"Theoretical m/z 122.976831, Mass diff -0.002 (0 ppm), Formula C4H5Cl2"
+122.99912	72682	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.01464	42204	"Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl"
+126.04584	44302
+128.06146	19523	"Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
+129.05402	16851
+130.99091	21663
+132.96001	97552	"Theoretical m/z 132.96118, Mass diff 0.001 (0 ppm), Formula C5H3Cl2"
+133.9678	17746
+134.97566	153791	"Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2"
+136.00678	83817
+136.97269	151749
+137.03795	92699	"Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
+138.00392	19427
+138.04572	97340
+139.00504	60671
+139.05356	442800	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+140.05698	87651
+141.00194	19997
+141.0692	24927	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
+142.94431	28431	"Theoretical m/z 142.94553, Mass diff 0.001 (0 ppm), Formula C6HCl2"
+144.91803	17936
+144.98323	24666	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
+145.96773	59534
+146.9756	298899	"Theoretical m/z 146.976831, Mass diff 0.001 (0 ppm), Formula C6H5Cl2"
+147.96489	93473
+148.00662	38426
+148.9726	275474
+149.0226	315630
+150.02612	20134
+151.0114	65798
+151.02333	66746
+155.08487	18343
+156.95987	36727	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
+158.97545	104421	"Theoretical m/z 158.976831, Mass diff 0.001 (0 ppm), Formula C7H5Cl2"
+160.00665	34963
+160.9726	56382
+162.02211	74682
+164.01936	15828
+166.92082	71399	"Theoretical m/z 166.922208, Mass diff 0.001 (0 ppm), Formula C5H2Cl3"
+168.91791	82481
+169.96742	79795
+170.91492	33794	"Theoretical m/z 170.917123, Mass diff 0.002 (0 ppm), Formula C4H2Cl3O"
+170.97545	51006	"Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2"
+171.95097	62465
+172.96585	66495	"Theoretical m/z 172.969158, Mass diff 0.003 (0 ppm), Formula C5H8Cl3"
+173.01434	330162	"Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl"
+174.02223	79629
+175.01141	135644	"Theoretical m/z 175.008131, Mass diff -0.004 (0 ppm), Formula C8H9Cl2"
+175.03003	321016	"Theoretical m/z 175.031453, Mass diff 0.001 (0 ppm), Formula C11H8Cl"
+176.03337	40253
+177.02695	68344
+179.92856	116060
+180.93643	123336	"Theoretical m/z 180.937858, Mass diff 0.001 (0 ppm), Formula C6H4Cl3"
+181.92557	144962
+182.97539	306637	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
+183.92278	71251
+183.96478	30358
+184.97243	168229	"Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3"
+186.96954	18983
+189.05368	17819
+192.93634	152546	"Theoretical m/z 192.937858, Mass diff 0.001 (0 ppm), Formula C7H4Cl3"
+193.94417	47215
+194.93347	144418
+195.98305	162125
+196.9305	89444	"Theoretical m/z 196.932773, Mass diff 0.002 (0 ppm), Formula C6H4Cl3O"
+196.99088	40597	"Theoretical m/z 196.992481, Mass diff 0.001 (0 ppm), Formula C10H7Cl2"
+197.98024	83921
+198.98819	23787
+200.88165	30140	"Theoretical m/z 200.883236, Mass diff 0.001 (0 ppm), Formula C5HCl4"
+202.87869	43298
+203.92853	37175
+204.87569	17038	"Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O"
+205.94405	108981
+206.91554	55703	"Theoretical m/z 206.917123, Mass diff 0.001 (0 ppm), Formula C7H2Cl3O"
+206.9753	174654	"Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2"
+207.03139	45704
+207.94118	129924
+208.0305	48544
+208.93129	203657	"Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O"
+208.99092	601713	"Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2"
+209.9803	62610
+209.99904	171381
+210.92833	98741	"Theoretical m/z 210.925101, Mass diff -0.004 (0 ppm), Formula C4H7Cl4O"
+210.98798	311232
+211.99586	69784
+212.92531	26170
+212.98514	45143
+213.88946	153895
+214.89742	56175	"Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4"
+215.88652	184444
+216.93626	229026	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
+217.88362	83809
+218.93327	241613	"Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4"
+219.93662	19018
+220.93036	54831
+220.94887	111372	"Theoretical m/z 220.945836, Mass diff -0.004 (0 ppm), Formula C6H9Cl4"
+226.89712	58816	"Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
+228.89429	66042
+229.94388	54641
+230.8914	33978	"Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O"
+231.94128	51902
+232.94873	17083
+235.97815	34294
+236.98593	28136
+237.97498	25222
+238.98288	19537
+240.89407	29910	"Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5"
+241.88414	34496
+242.95184	657300	"Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3"
+243.88148	29690
+243.96072	179676
+244.9489	835680	"Theoretical m/z 244.945836, Mass diff -0.004 (0 ppm), Formula C8H9Cl4"
+245.95761	194053
+246.94592	386420	"Theoretical m/z 246.948423, Mass diff 0.002 (0 ppm), Formula C10H6Cl3O"
+247.85043	409682
+247.95471	61746
+248.85931	43663	"Theoretical m/z 248.859913, Mass diff 0 (0 ppm), Formula C6H2Cl5"
+248.96187	81359	"Theoretical m/z 248.964073, Mass diff 0.002 (0 ppm), Formula C10H8Cl3O"
+249.84741	670461
+250.8564	125813
+251.84448	434528
+252.89418	144456	"Theoretical m/z 252.891214, Mass diff -0.004 (0 ppm), Formula C6H6Cl5"
+253.84146	130265
+254.9099	79256	"Theoretical m/z 254.906864, Mass diff -0.004 (0 ppm), Formula C6H8Cl5"
+255.83847	19195
+256.90665	16358
+260.85831	58504	"Theoretical m/z 260.859913, Mass diff 0.001 (0 ppm), Formula C7H2Cl5"
+262.85535	88557	"Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
+264.85236	54081	"Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O"
+270.94687	75910	"Theoretical m/z 270.948423, Mass diff 0.001 (0 ppm), Formula C12H6Cl3O"
+272.94385	103146
+274.95941	40414
+275.84543	17719
+276.871	24253	"Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6"
+276.91306	17744	"Theoretical m/z 276.914536, Mass diff 0.001 (0 ppm), Formula C11H5Cl4"
+277.8421	29698
+277.92056	76491
+278.90997	30440	"Theoretical m/z 278.906864, Mass diff -0.004 (0 ppm), Formula C8H8Cl5"
+278.92838	606903	"Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4"
+279.91779	145190
+280.92545	848748
+281.04987	19063
+281.92783	118178
+282.92246	460402
+283.92471	40517
+284.91934	119307
+306.9231	88923	"Theoretical m/z 306.924554, Mass diff 0.001 (4.74 ppm), SMILES O=C1C2CC3C1C4(CC5C2C3C4(C5(Cl)Cl)Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True"
+308.92023	157773
+310.91751	111738
+312.9324	67655
+314.90482	1019649	"Theoretical m/z 314.906305, Mass diff 0.001 (4.71 ppm), SMILES C1CC2C3C1CC4(CC2(C(C34Cl)(Cl)Cl)Cl)Cl, Annotation [C11H11Cl5-3H]+, Rule of HR True"
+315.90808	122645
+316.90173	1582749
+317.90497	153447
+318.89877	1003052
+319.9021	112189
+320.89584	332499
+321.89929	37522
+322.89297	49473
+342.89948	161219
+343.90326	21600
+344.89645	260246
+345.89996	39810
+346.89365	172344
+347.89743	18869
+348.89062	51758
+349.87305	23590
+351.8707	45923
+353.86798	27688
+
+NAME: trans-Chlordane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2079
+PRECURSORMZ: 409.78943
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H6Cl8
+INCHIKEY: BIWJNBZANLAXMG-GPTKHRSPSA-N
+INCHI: 
+SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 140
+70.0774	349496
+71.08521	247398
+72.98364	125087	"Theoretical m/z 72.983954, Mass diff 0 (4.31 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True"
+74.99931	180742	"Theoretical m/z 74.999605, Mass diff 0 (3.93 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True"
+82.94463	223835	"Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
+83.97579	115395
+84.09302	351272
+84.94169	332199
+84.98362	173653	"Theoretical m/z 84.983952, Mass diff 0 (3.91 ppm), SMILES CCCCCl, Annotation [C4H9Cl-7H]+, Rule of HR True"
+85.1008	878833
+86.01472	135233	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02254	166569	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.06166	396613
+95.97566	109394
+96.98356	264655	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.98208	119269
+98.01469	302475
+98.99919	486185	"Theoretical m/z 98.999602, Mass diff 0 (4.17 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-5H]+, Rule of HR True"
+100.00699	366115
+101.0148	208578	"Theoretical m/z 101.015252, Mass diff 0 (4.48 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-3H]+, Rule of HR True"
+102.00404	201660
+102.96251	106579
+106.94452	176669	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+107.97562	144439
+108.9602	405372	"Theoretical m/z 108.960634, Mass diff 0 (3.98 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95716	149386
+114.96247	196680
+115.97038	106585
+116.90545	502556	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
+118.9025	615306
+119.94297	253054
+120.94144	357718
+123.02226	139710	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
+129.93657	112485
+131.95222	279092
+132.95071	417889
+133.94917	125048
+134.97568	293320	"Theoretical m/z 134.976281, Mass diff 0.001 (4.46 ppm), SMILES C1CC(C(C1)Cl)Cl, Annotation [C5H8Cl2-3H]+, Rule of HR True"
+136.97273	221778
+140.90529	324005	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
+142.90234	420468
+144.89931	209468
+156.95978	107777	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
+158.95688	120578
+160.00659	309270
+162.00377	103321
+164.90509	152080	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
+166.90213	257199	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
+168.9178	186558
+169.96753	199994
+171.96463	109101
+182.97537	205091	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
+184.97234	118094
+190.92058	325203	"Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
+192.91772	382134	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
+193.96736	295857
+194.9148	279659
+194.97527	159215	"Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2"
+195.98312	472814
+197.98004	186747
+200.88162	213762
+202.87866	306826
+203.92847	361223
+204.8756	278869
+204.93649	135591	"Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
+205.92555	323618
+207.92259	109040
+215.88654	143230
+216.93625	265461	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
+217.88336	137360
+218.93321	301399
+220.93054	116642
+226.89722	273358	"Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
+227.88638	188959
+228.89433	319757
+229.92587	141712
+229.94398	754146
+230.89148	228888
+230.93324	127704
+231.94107	604616
+232.94423	98158
+233.93808	185848
+234.84259	1647535	"Theoretical m/z 234.843713, Mass diff 0.001 (4.78 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
+235.85103	282668
+236.8396	2692353
+237.84805	532176
+238.83666	1863714
+238.89763	116997	"Theoretical m/z 238.898886, Mass diff 0.001 (0 ppm), Formula C8H3Cl4"
+239.84508	464036
+239.88628	189361
+240.83368	594993
+240.89446	163996	"Theoretical m/z 240.891214, Mass diff -0.004 (0 ppm), Formula C5H6Cl5"
+241.88365	203692
+250.89731	152799	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
+252.89418	249193
+254.90993	169571
+260.85818	869427	"Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
+262.85519	1425186	"Theoretical m/z 262.852241, Mass diff -0.003 (0 ppm), Formula C4H5Cl6"
+263.90497	1589231
+264.85226	1203362
+264.91254	305031
+265.90198	1992619
+266.84943	304329
+266.91077	405038
+267.89905	932955
+268.90649	187772
+269.81134	1112481
+269.89609	203044
+271.80841	2202841
+272.81158	132172
+273.80548	1786018
+274.80847	176325
+275.8024	736620
+276.87067	127779	"Theoretical m/z 276.867891, Mass diff -0.003 (0 ppm), Formula C5H7Cl6"
+277.79941	181447
+298.87354	712869	"Theoretical m/z 298.875564, Mass diff 0.001 (0 ppm), Formula C10H4Cl5"
+299.88065	110618
+300.87057	1181892
+301.87936	185454
+302.86758	832710
+303.87518	109055
+304.86459	316491
+334.84998	474438
+336.84702	966695
+338.84406	853166
+340.8411	396941
+342.83771	115026
+370.82657	4340910	"Theoretical m/z 370.828357, Mass diff 0.002 (4.82 ppm), SMILES C2(=C(C3(C1C(CCC1Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl7-H]+, Rule of HR True"
+371.82983	456282
+372.82352	9745980
+373.8269	1067702
+374.82056	9376621
+375.82398	1018617
+376.81754	4983295
+377.82089	510876
+378.81461	1574483
+379.81799	160619
+380.81162	291972
+407.7926	141779
+409.78943	162855
+
+NAME: cis-Chlordane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2112.9
+PRECURSORMZ: 409.78925
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H6Cl8
+INCHIKEY: BIWJNBZANLAXMG-KMMBHOGFSA-N
+INCHI: 
+SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 158
+70.07741	188076
+71.08521	164267
+72.98364	123121	"Theoretical m/z 72.983954, Mass diff 0 (4.31 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True"
+74.01476	94408	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+74.99932	215490	"Theoretical m/z 74.999605, Mass diff 0 (3.79 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True"
+77.03824	124151	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+82.94462	223335	"Theoretical m/z 82.94498, Mass diff 0 (4.34 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
+83.97578	121520
+84.09301	254588
+84.94165	316920
+84.98361	169013	"Theoretical m/z 84.983952, Mass diff 0 (4.03 ppm), SMILES CCCCCl, Annotation [C4H9Cl-7H]+, Rule of HR True"
+85.10079	371223
+86.01469	123597	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02255	169186	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.06165	256365
+95.97573	103805
+96.98357	324265	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01468	322705
+98.99918	487658	"Theoretical m/z 98.999602, Mass diff 0 (4.27 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-5H]+, Rule of HR True"
+100.00698	511762
+100.99625	105110
+101.01485	250702	"Theoretical m/z 101.015252, Mass diff 0 (3.98 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-3H]+, Rule of HR True"
+102.004	267907
+102.96256	132992
+103.05376	123712	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+106.9445	156835	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+107.97562	141365
+108.96016	482922	"Theoretical m/z 108.960634, Mass diff 0 (4.35 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95717	227198
+113.96397	96482
+114.97185	213995
+115.97032	147128
+116.90546	438430	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
+118.90252	568369
+119.94296	257783
+120.89954	337171
+120.98344	200586	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
+122.99898	164555	"Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl"
+125.03791	102503	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
+126.04578	90784
+129.93654	118063
+130.9444	90226	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.95224	331678
+132.95073	461581
+132.98332	118254	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
+133.94937	162268
+134.97566	395564	"Theoretical m/z 134.976281, Mass diff 0.001 (4.6 ppm), SMILES C1CC(C(C1)Cl)Cl, Annotation [C5H8Cl2-3H]+, Rule of HR True"
+136.00688	105823
+136.97266	285780
+140.90529	306114	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
+142.90231	404038
+144.89934	177763
+156.95975	125103	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
+158.9568	109666
+160.00661	342444
+162.00371	102802
+164.90518	152913	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
+166.90218	265857	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
+168.93637	253303	"Theoretical m/z 168.937858, Mass diff 0.001 (0 ppm), Formula C5H4Cl3"
+169.96754	182989
+170.9335	133909
+171.96454	111411
+182.97524	191692	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
+184.97243	114164
+190.92062	306060	"Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
+192.91772	346393	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
+193.96742	345403
+194.91481	246727
+194.97522	137098	"Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2"
+195.98309	453389
+197.98016	186687
+200.88165	158971
+202.87869	286512
+203.9285	330379
+204.87587	247707
+204.93662	131860	"Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
+205.92552	330246
+207.92268	112729
+213.8896	87796
+215.88649	131010
+216.93625	311608	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
+217.88342	135852
+218.93327	335937
+220.93039	114453
+225.88927	88671
+226.89717	340856
+227.88652	195951
+228.89435	416828
+229.92598	139017
+229.94398	758801
+230.89143	283756
+230.93333	132558
+231.94101	635851
+233.93814	203959
+234.84258	1459338	"Theoretical m/z 234.843713, Mass diff 0.001 (4.83 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
+235.85138	162479
+236.83962	2528259
+237.84831	360735
+238.83666	1761046
+238.89726	174789	"Theoretical m/z 238.898886, Mass diff 0.001 (0 ppm), Formula C8H3Cl4"
+239.84526	376572
+239.88632	178049
+240.83368	708240
+240.8941	179105	"Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5"
+241.8835	178462
+242.83087	174734
+250.89714	205507	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
+252.8943	249798
+254.90999	166028
+260.85818	931228	"Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
+262.85522	1583974	"Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
+263.90494	1702255
+264.85223	986196
+264.91263	293900
+265.90198	2124368
+266.84927	286645
+266.9097	356102
+267.89902	1012990
+268.90793	150503
+269.81137	1045692
+269.89597	224764
+271.80838	2030712
+272.81116	110013
+273.80545	1631470
+274.80859	166895
+274.87381	100593	"Theoretical m/z 274.875024, Mass diff 0.001 (4.42 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True"
+275.80237	715686
+276.871	132602	"Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6"
+277.79947	164102
+284.81592	98771
+298.87351	931421	"Theoretical m/z 298.875564, Mass diff 0.002 (0 ppm), Formula C10H4Cl5"
+299.88107	133731
+300.87057	1541904
+301.87787	263187
+302.86764	1031353
+303.87512	149238
+304.86462	360160
+334.85001	697995
+336.84705	1377728
+337.85007	129525
+338.84396	1144466
+339.84714	91712
+340.84106	490954
+342.83829	143079
+370.82657	3843396	"Theoretical m/z 370.828357, Mass diff 0.002 (4.82 ppm), SMILES C2(=C(C3(C1C(CCC1Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl7-H]+, Rule of HR True"
+371.8298	385107
+372.82352	8577957
+373.8269	843867
+374.82053	8305628
+375.82385	795396
+376.81754	4364256
+377.82092	463355
+378.81454	1386805
+379.81805	150836
+380.81183	260868
+407.79233	201484
+409.78925	270967
+411.78635	168106
+
+NAME: Endrin aldehyde
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2275.8
+PRECURSORMZ: 373.01865
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H8Cl6O
+INCHIKEY: HCTWZIFNBBCVGM-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 279
+70.07766	69710
+71.08547	63852
+72.98389	64507	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01504	30925	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02291	55395	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03853	117129	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04638	22102	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.0542	89419	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+79.92557	19428
+81.06986	33408	"Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9"
+81.92356	16261
+82.94489	55727	"Theoretical m/z 82.94498, Mass diff 0 (1.09 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
+83.97608	44335
+84.09335	129554
+84.98392	130635	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+85.06476	89014	"Theoretical m/z 85.064792, Mass diff 0 (0.38 ppm), SMILES O=CC(C)CC, Annotation [C5H10O-H]+, Rule of HR True"
+85.10112	235066
+86.01504	96716	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+86.10446	19075
+86.50732	83929
+87.02289	90530	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+87.50579	22131
+89.03851	39308	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04639	19274	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+92.04943	17909
+94.04129	42559	"Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.0491	35318	"Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08548	32048
+95.97615	44289
+96.98392	84748	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01507	44622
+98.99958	187511	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+99.11678	19698
+100.00734	29399
+101.01521	285292	"Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl"
+102.04639	46308	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.01218	80585
+103.05416	88763	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+103.48776	102827
+104.02561	25586	"Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
+104.06198	23664	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+104.48634	71061
+105.06983	18200	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.94491	88680	"Theoretical m/z 106.944981, Mass diff 0 (0.66 ppm), SMILES C(CCCl)Cl, Annotation [C3H5Cl2-4H]+, Rule of HR False"
+107.97598	52399
+108.94195	135309
+108.98389	83373	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+110.01502	50462
+110.99954	53692	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+111.02274	78742	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
+113.0385	86447	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+114.99439	86250	"Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO"
+115.05415	118477	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.90588	33428	"Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3"
+116.98684	27958
+118.90299	50747
+119.97595	14458
+120.90014	14599
+120.96053	148646	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
+121.06468	43210	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+121.47601	20805
+122.47456	20747
+122.95754	142207
+122.99947	75477	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+124.99647	20737
+125.01524	54398	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+126.04631	39666
+129.01004	76723	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+130.94487	56971	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
+131.04907	31214	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+131.08542	43619
+132.96053	175022	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+132.98381	28335	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.96832	29838
+134.95755	137974
+136.00732	42407
+136.97321	37370
+137.01514	49079	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+137.03848	179104	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+138.04626	129333
+139.05408	329230	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.05745	42737
+140.9059	43458	"Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
+142.94478	80963	"Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2"
+144.94189	44305
+145.96831	71247
+146.99939	194728	"Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
+147.9653	76567
+148.9554	282938	"Theoretical m/z 148.956095, Mass diff 0 (0 ppm), Formula C5H3Cl2O"
+149.02313	378734
+150.95245	131017
+151.0239	29297
+152.94939	21278
+155.08519	19066
+156.9605	54615	"Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2"
+158.97606	155730	"Theoretical m/z 158.976831, Mass diff 0 (0 ppm), Formula C7H5Cl2"
+160.00719	41004
+160.97316	91429
+162.02292	71290
+162.97041	21042
+166.92142	56641	"Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3"
+167.07265	15952
+167.929	15603
+168.08052	15791
+168.93727	115304	"Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3"
+169.96822	65755
+170.93425	104938
+170.99928	56213	"Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
+171.95151	91045
+172.00688	87885
+172.96629	55642	"Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3"
+173.015	597376	"Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl"
+174.02286	108547
+175.01204	256667
+177.06953	17051
+177.91338	17976
+179.9292	95574
+180.0805	31454
+180.96043	121150	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
+181.96816	167455
+182.93408	96297
+182.97598	272567	"Theoretical m/z 182.976831, Mass diff 0 (0 ppm), Formula C9H5Cl2"
+183.9651	83829
+184.93195	250541	"Theoretical m/z 184.932773, Mass diff 0 (0 ppm), Formula C5H4Cl3O"
+184.97301	120749
+186.92908	130568
+188.92613	34939
+189.05437	15483
+190.92137	30395	"Theoretical m/z 190.922208, Mass diff 0 (0 ppm), Formula C7H2Cl3"
+192.93704	142511	"Theoretical m/z 192.937858, Mass diff 0 (0 ppm), Formula C7H4Cl3"
+193.94473	114838
+194.09636	25501
+194.93414	120898
+195.98386	234454
+196.93117	71745	"Theoretical m/z 196.932773, Mass diff 0.001 (0 ppm), Formula C6H4Cl3O"
+196.99182	35045	"Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2"
+197.98088	100027
+198.9752	19199	"Theoretical m/z 198.971745, Mass diff -0.004 (0 ppm), Formula C9H5Cl2O"
+199.97838	16540
+200.88222	26297	"Theoretical m/z 200.883236, Mass diff 0 (0 ppm), Formula C5HCl4"
+202.01762	37486
+202.03542	16639
+202.898	140663	"Theoretical m/z 202.898886, Mass diff 0 (0 ppm), Formula C5H3Cl4"
+203.92937	92787
+204.89516	189353
+205.92628	97640
+206.89232	108926	"Theoretical m/z 206.8938, Mass diff 0.001 (0 ppm), Formula C4H3Cl4O"
+206.97609	435046	"Theoretical m/z 206.976831, Mass diff 0 (0 ppm), Formula C11H5Cl2"
+207.92337	29913
+207.98392	138324
+208.9316	23337	"Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O"
+208.97319	218327	"Theoretical m/z 208.969158, Mass diff -0.005 (0 ppm), Formula C8H8Cl3"
+208.99174	670375	"Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2"
+209.98106	153862
+210.1275	255690
+210.96982	37193
+210.98877	323757
+211.13086	47197
+211.99184	48362
+212.98561	43623
+213.89035	115435
+214.89815	162379	"Theoretical m/z 214.898886, Mass diff 0 (0 ppm), Formula C6H3Cl4"
+215.88736	172210
+216.89522	184836
+216.93707	474981	"Theoretical m/z 216.937858, Mass diff 0 (0 ppm), Formula C9H4Cl3"
+217.88449	130188
+217.94017	61288
+218.93411	386336	"Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4"
+219.98372	62304
+220.93141	165654	"Theoretical m/z 220.932225, Mass diff 0.001 (3.69 ppm), SMILES O=CC1CCC(C1)C(C(Cl)Cl)Cl, Annotation [C8H11Cl3O-7H]+, Rule of HR True"
+221.98091	21368
+222.9292	70423	"Theoretical m/z 222.925101, Mass diff -0.005 (0 ppm), Formula C5H7Cl4O"
+225.04266	29687
+226.89813	95898	"Theoretical m/z 226.898886, Mass diff 0 (0 ppm), Formula C7H3Cl4"
+228.8951	123223	"Theoretical m/z 228.891214, Mass diff -0.004 (0 ppm), Formula C4H6Cl5"
+229.94501	96456
+230.8921	77588	"Theoretical m/z 230.8938, Mass diff 0.001 (0 ppm), Formula C6H3Cl4O"
+231.942	95403
+233.939	33374
+234.84355	16907	"Theoretical m/z 234.843719, Mass diff 0 (0.72 ppm), SMILES C1C(C1(C(C(Cl)Cl)Cl)Cl)Cl, Annotation [C5H5Cl5-5H]+, Rule of HR True"
+234.94756	33735	"Theoretical m/z 234.948423, Mass diff 0 (0 ppm), Formula C9H6Cl3O"
+236.01064	17377
+236.84055	36333
+236.98682	65605	"Theoretical m/z 236.987395, Mass diff 0 (0 ppm), Formula C12H7Cl2O"
+237.89015	22523
+238.83766	15051	"Theoretical m/z 238.839178, Mass diff 0.001 (0 ppm), Formula C4Cl5O"
+238.89819	19554
+239.88742	57005
+240.93698	91511	"Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3"
+241.9033	82652
+242.9342	116973	"Theoretical m/z 242.930186, Mass diff -0.005 (0 ppm), Formula C8H7Cl4"
+242.95277	1053318	"Theoretical m/z 242.953508, Mass diff 0 (0 ppm), Formula C11H6Cl3"
+243.94267	43290
+243.96166	271982
+244.88983	65056	"Theoretical m/z 244.886128, Mass diff -0.004 (0 ppm), Formula C4H6Cl5O"
+244.94983	943396	"Theoretical m/z 244.945836, Mass diff -0.005 (0 ppm), Formula C8H9Cl4"
+245.95869	246944
+246.88713	18150
+246.94687	314425	"Theoretical m/z 246.947878, Mass diff 0.001 (4.08 ppm), SMILES O=CC1CC2C(CCl)C(C(C2(C1))Cl)Cl, Annotation [C10H12Cl3O-6H]+, Rule of HR False"
+246.96527	30216
+247.85133	896008
+247.95462	49544
+248.86015	103692	"Theoretical m/z 248.859913, Mass diff -0.001 (0 ppm), Formula C6H2Cl5"
+248.94389	39204
+249.84836	1445287
+250.85713	313049
+251.8454	979057
+252.89519	308096	"Theoretical m/z 252.891214, Mass diff -0.005 (0 ppm), Formula C6H6Cl5"
+253.8425	331838
+253.94466	107990
+254.89218	154293	"Theoretical m/z 254.8938, Mass diff 0.001 (0 ppm), Formula C8H3Cl4O"
+254.91095	61563	"Theoretical m/z 254.906864, Mass diff -0.005 (0 ppm), Formula C6H8Cl5"
+255.83946	48480
+255.90091	237915
+256.88937	29643
+256.94946	39760	"Theoretical m/z 256.945836, Mass diff -0.004 (0 ppm), Formula C9H9Cl4"
+257.89789	225004
+259.89496	83915
+260.85916	59776	"Theoretical m/z 260.859913, Mass diff 0 (0 ppm), Formula C7H2Cl5"
+261.89209	15854
+262.85632	90483	"Theoretical m/z 262.852241, Mass diff -0.005 (0 ppm), Formula C4H5Cl6"
+263.90598	33824
+264.85306	59563	"Theoretical m/z 264.854828, Mass diff 0.001 (0 ppm), Formula C6H2Cl5O"
+264.91385	23129
+265.90314	34286
+266.91074	33347
+267.90006	14581
+268.90814	17456	"Theoretical m/z 268.90945, Mass diff 0.001 (0 ppm), Formula C9H5Cl4O"
+270.94775	81117	"Theoretical m/z 270.948423, Mass diff 0 (0 ppm), Formula C12H6Cl3O"
+271.95517	28767
+272.94479	83683	"Theoretical m/z 272.940751, Mass diff -0.005 (0 ppm), Formula C9H9Cl4O"
+273.95328	27517
+274.94168	28411
+276.91376	252920	"Theoretical m/z 276.914536, Mass diff 0 (0 ppm), Formula C11H5Cl4"
+277.92239	48285
+278.92941	935692	"Theoretical m/z 278.930186, Mass diff 0 (0 ppm), Formula C11H7Cl4"
+279.93222	128767
+280.92645	933456
+281.21356	22409
+281.92923	124634
+282.92358	403292	"Theoretical m/z 282.925101, Mass diff 0.001 (0 ppm), Formula C10H7Cl4O"
+283.9733	26824
+284.92062	79420
+286.87482	37221	"Theoretical m/z 286.875024, Mass diff 0 (0.71 ppm), SMILES C1C2CC3(C4(C1C4(C2(C3(Cl)Cl)Cl))Cl)Cl, Annotation [C9H7Cl5-3H]+, Rule of HR True"
+288.91382	138897	"Theoretical m/z 288.914536, Mass diff 0 (0 ppm), Formula C12H5Cl4"
+289.92212	53679
+290.86862	34260	"Theoretical m/z 290.870478, Mass diff 0.001 (0 ppm), Formula C8H4Cl5O"
+290.91083	151464
+291.91879	59835
+292.90793	57352	"Theoretical m/z 292.908892, Mass diff 0.001 (3.28 ppm), SMILES O=CC1CC2C(C1)C(C3(C2C3(CCl)Cl)Cl)Cl, Annotation [C11H11Cl4O-6H]+, Rule of HR False"
+293.91565	27152
+304.86645	18245	"Theoretical m/z 304.862806, Mass diff -0.004 (0 ppm), Formula C6H7Cl6O"
+306.92426	104934	"Theoretical m/z 306.924554, Mass diff 0 (0.96 ppm), SMILES O=CC1CC2C3C1C4(C5(C2C5(C3C4(Cl)Cl))Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True"
+308.9213	143263
+309.92465	15766
+310.91852	73613
+312.89038	47643	"Theoretical m/z 312.89068, Mass diff 0 (0.96 ppm), SMILES C1CC3C4C1C2C5C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5-3H]+, Rule of HR True"
+314.90591	261816	"Theoretical m/z 314.90633, Mass diff 0 (1.33 ppm), SMILES C1CC3C4C1C2C5C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5-H]+, Rule of HR True"
+315.90927	32589
+316.90286	345290
+317.90613	39270
+318.89993	210340	"Theoretical m/z 318.901239, Mass diff 0.001 (4.1 ppm), SMILES O=CC1CCC2C1C(C(C2(CCl)Cl)(Cl)Cl)Cl, Annotation [C10H11Cl5O-3H]+, Rule of HR True"
+319.90341	19524
+320.89712	65068
+322.83258	26554
+324.82932	19946	"Theoretical m/z 324.831506, Mass diff 0.002 (0 ppm), Formula C8H3Cl6O"
+324.89056	32276	"Theoretical m/z 324.891214, Mass diff 0 (0 ppm), Formula C12H6Cl5"
+326.88721	51953	"Theoretical m/z 326.883541, Mass diff -0.004 (0 ppm), Formula C9H9Cl6"
+328.88467	39044	"Theoretical m/z 328.885583, Mass diff 0.001 (2.78 ppm), SMILES O=CCC2C3CC1C4C1(C2(C(C34Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5O-3H]+, Rule of HR True"
+330.88171	19628	"Theoretical m/z 330.878456, Mass diff -0.004 (0 ppm), Formula C8H9Cl6O"
+342.9007	668237	"Theoretical m/z 342.901233, Mass diff 0.001 (1.56 ppm), SMILES O=CC1CC2C4C1C5(C3(C2C3C4(C5(Cl)Cl)Cl)Cl)Cl, Annotation [C12H9Cl5O-H]+, Rule of HR True"
+343.90418	89954
+344.8978	1083137
+345.90112	141636
+346.89484	688884
+347.89832	88802
+348.89182	231349
+349.8952	30482
+350.88846	40168
+
+NAME: Endrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2205.3
+PRECURSORMZ: 350.88831
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H8Cl6O
+INCHIKEY: DFBKLUNHFCTMDC-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 247
+71.0852	44156
+72.98364	68704	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01476	60374	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02262	84647	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03823	325373	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05389	431896	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+79.92526	37130
+80.05724	47095
+81.03316	1105068	"Theoretical m/z 81.033494, Mass diff 0 (4.13 ppm), SMILES O1C2CCCC12, Annotation [C5H8O-3H]+, Rule of HR True"
+81.92322	51159
+82.04096	207078
+82.9446	104024	"Theoretical m/z 82.94498, Mass diff 0 (4.58 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
+83.97581	64244
+84.09302	78416
+84.98363	130343	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+85.00694	182539	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.06446	120464	"Theoretical m/z 85.064794, Mass diff 0 (3.93 ppm), SMILES O1C2CCCC12, Annotation [C5H8O+H]+, Rule of HR True"
+86.01469	140261	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+86.507	97168
+87.02255	123074	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+87.50559	33625
+89.03818	63949	"Theoretical m/z 89.038579, Mass diff 0 (4.48 ppm), SMILES C1CC2CCC1C2, Annotation [C7H12-7H]+, Rule of HR True"
+95.04875	83048	"Theoretical m/z 95.049141, Mass diff 0 (-4.11 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.97568	56647
+96.98357	136937	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01467	118728
+98.10858	95302
+98.99918	246253	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+101.01483	247301	"Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl"
+102.04595	40427	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05376	68219	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+103.48741	52474
+104.48593	43963
+105.03303	41909	"Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
+105.06945	47082	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.9445	146522	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+107.04867	47600	"Theoretical m/z 107.049141, Mass diff 0 (-4.4 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+107.97565	82870
+108.05648	34048	"Theoretical m/z 108.056967, Mass diff 0 (4.51 ppm), SMILES O2C3C1CCC(C1)C23, Annotation [C7H10O-2H]+, Rule of HR False"
+108.94151	175278
+108.98354	78731	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+110.01466	30656
+110.99911	94232	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+113.01472	376508	"Theoretical m/z 113.015803, Mass diff 0.001 (0 ppm), Formula C6H6Cl"
+114.0459	37613
+115.01176	125021
+115.05371	127518	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.9054	80957	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
+118.90247	94046
+119.97558	51768
+120.98335	106103	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
+121.06416	72736	"Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
+122.99899	97101	"Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl"
+125.01472	56652	"Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl"
+126.0458	56938
+129.00946	59148	"Theoretical m/z 129.010717, Mass diff 0.001 (0 ppm), Formula C6H6ClO"
+129.06932	77817	"Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9"
+129.93657	37795
+130.94437	83961	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.08482	33866
+131.93359	45010
+132.01999	43179
+132.96002	184741	"Theoretical m/z 132.96118, Mass diff 0.001 (0 ppm), Formula C5H3Cl2"
+132.98329	56278	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
+134.97565	204368	"Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2"
+136.00678	78536
+136.97266	80449
+137.03793	216722	"Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
+138.04575	115672
+139.00508	77676
+139.05357	442467	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+140.0613	62527
+140.90533	96608	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
+141.00217	31165
+142.90236	132100
+144.94142	62475
+145.9677	73321
+146.97556	489055	"Theoretical m/z 146.976831, Mass diff 0.001 (0 ppm), Formula C6H5Cl2"
+146.9988	107130	"Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl"
+147.96486	120061
+148.9726	346586
+149.02257	522794
+150.02594	29881
+150.95183	113865
+151.01164	73234
+156.95976	75272	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
+158.97546	153033	"Theoretical m/z 158.976831, Mass diff 0.001 (0 ppm), Formula C7H5Cl2"
+160.00671	65783
+160.9725	86812
+162.02225	114471
+162.97028	51586	"Theoretical m/z 162.971745, Mass diff 0.001 (0 ppm), Formula C6H5Cl2O"
+164.90523	28957	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
+166.92078	159265	"Theoretical m/z 166.922208, Mass diff 0.001 (0 ppm), Formula C5H2Cl3"
+168.91783	153779
+169.96759	134455
+170.93372	92311
+170.99872	49555	"Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl"
+171.96462	118590
+172.96584	51936
+173.01436	545985	"Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl"
+174.02234	93220
+174.97026	110701	"Theoretical m/z 174.971745, Mass diff 0.001 (0 ppm), Formula C7H5Cl2O"
+175.01137	380280	"Theoretical m/z 175.008131, Mass diff -0.004 (0 ppm), Formula C8H9Cl2"
+176.96745	101927	"Theoretical m/z 176.964073, Mass diff -0.004 (0 ppm), Formula C4H8Cl3O"
+177.02713	33218
+179.92857	96946
+180.93637	251725	"Theoretical m/z 180.937858, Mass diff 0.001 (0 ppm), Formula C6H4Cl3"
+181.92564	158623
+182.97534	471387	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
+183.96426	75621
+184.97237	241174	"Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3"
+190.92065	311253	"Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
+192.91774	562180	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
+192.9363	263332	"Theoretical m/z 192.937858, Mass diff 0.001 (0 ppm), Formula C7H4Cl3"
+193.96751	98768
+194.93336	359537	"Theoretical m/z 194.930186, Mass diff -0.004 (0 ppm), Formula C4H7Cl4"
+195.94139	66022
+195.98315	239435
+196.93053	110977	"Theoretical m/z 196.932773, Mass diff 0.002 (0 ppm), Formula C6H4Cl3O"
+196.9911	33700	"Theoretical m/z 196.992481, Mass diff 0.001 (0 ppm), Formula C10H7Cl2"
+197.98015	105494
+200.88165	95577
+202.01695	41671
+202.87872	137898
+203.92841	160184
+204.87592	152713	"Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O"
+204.93649	94281	"Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
+205.92558	187951
+206.91551	32197	"Theoretical m/z 206.917123, Mass diff 0.001 (0 ppm), Formula C7H2Cl3O"
+206.93344	159958
+206.97527	454937	"Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2"
+207.03131	76030
+207.92264	74267
+207.98317	222970
+208.93094	140357	"Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O"
+208.9723	322319	"Theoretical m/z 208.969158, Mass diff -0.004 (0 ppm), Formula C8H8Cl3"
+208.99092	904294	"Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2"
+209.98024	210769
+210.92821	93068	"Theoretical m/z 210.925101, Mass diff -0.004 (0 ppm), Formula C4H7Cl4O"
+210.98796	413686
+211.99588	43067
+212.9852	45077
+213.88945	222278
+214.89737	100325	"Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4"
+215.88657	280436
+216.93626	437911	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
+217.88359	196204
+217.93956	43177
+218.93329	407366	"Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4"
+219.88065	32038
+219.93634	53942
+220.9304	160000	"Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O"
+224.88158	45372	"Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4"
+225.88969	87105
+226.89731	209613	"Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
+227.88649	110456
+228.89441	229052
+229.88367	56554
+229.94398	137103
+230.8916	105360	"Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O"
+231.94101	132525
+233.93825	34078
+234.84261	225561	"Theoretical m/z 234.843713, Mass diff 0.001 (4.7 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
+234.97041	33574	"Theoretical m/z 234.971745, Mass diff 0.001 (0 ppm), Formula C12H5Cl2O"
+235.978	210533
+236.83964	359770
+236.9861	102825	"Theoretical m/z 236.987395, Mass diff 0.001 (0 ppm), Formula C12H7Cl2O"
+237.84286	36087
+237.9749	136391
+238.83668	242751	"Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O"
+238.89722	84839	"Theoretical m/z 238.898335, Mass diff 0.001 (4.67 ppm), SMILES C1CC2C(C1)C(C(C2Cl)(Cl)Cl)Cl, Annotation [C8H10Cl4-7H]+, Rule of HR True"
+238.98323	54561
+239.88644	64740
+240.83365	80023
+240.89414	142373	"Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5"
+241.88362	67872
+241.90251	45786
+242.89162	132763	"Theoretical m/z 242.8938, Mass diff 0.002 (0 ppm), Formula C7H3Cl4O"
+242.95183	1522071	"Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3"
+243.96028	435014
+244.88899	30404
+244.94887	1452671
+245.95744	406255
+246.94592	536318
+246.96526	103157
+247.85033	185761
+247.95459	119682
+248.85867	91519	"Theoretical m/z 248.859359, Mass diff 0.001 (2.77 ppm), SMILES C1CC(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C6H7Cl5-5H]+, Rule of HR True"
+248.94299	76580
+249.84732	316553
+250.89714	322065	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
+251.8445	229349
+252.89421	341222
+253.84158	49524
+253.94394	35721
+254.89133	203174	"Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O"
+254.9101	69714
+255.94125	43008
+256.88876	66619	"Theoretical m/z 256.886128, Mass diff -0.003 (0 ppm), Formula C5H6Cl5O"
+260.85818	1681579	"Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
+261.86142	106344
+262.85519	2774326	"Theoretical m/z 262.852241, Mass diff -0.003 (0 ppm), Formula C4H5Cl6"
+263.85837	209532
+264.85226	1781099	"Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O"
+264.91272	34343	"Theoretical m/z 264.913975, Mass diff 0.001 (4.74 ppm), SMILES C1CC2CC1C3C2C(C(C3Cl)(Cl)Cl)Cl, Annotation [C10H12Cl4-7H]+, Rule of HR True"
+265.85541	175811
+266.84924	558632
+266.90997	45055	"Theoretical m/z 266.906864, Mass diff -0.004 (0 ppm), Formula C7H8Cl5"
+267.85257	58086
+268.84662	86841
+270.94666	234867	"Theoretical m/z 270.948423, Mass diff 0.001 (0 ppm), Formula C12H6Cl3O"
+271.95532	67725
+272.94373	240239	"Theoretical m/z 272.940751, Mass diff -0.004 (0 ppm), Formula C9H9Cl4O"
+273.95279	76133
+274.87412	64168	"Theoretical m/z 274.875564, Mass diff 0.001 (0 ppm), Formula C8H4Cl5"
+274.9407	91493
+275.86301	36019
+276.87097	98692	"Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6"
+276.9126	260898	"Theoretical m/z 276.914536, Mass diff 0.001 (0 ppm), Formula C11H5Cl4"
+277.92047	51500
+278.86786	63616	"Theoretical m/z 278.870478, Mass diff 0.002 (0 ppm), Formula C7H4Cl5O"
+278.90988	279928	"Theoretical m/z 278.906864, Mass diff -0.004 (0 ppm), Formula C8H8Cl5"
+278.92828	1091216	"Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4"
+279.93066	114150
+280.90704	127742	"Theoretical m/z 280.90945, Mass diff 0.002 (0 ppm), Formula C10H5Cl4O"
+280.92538	1136761
+281.92822	78526
+282.92242	542975
+283.92624	37790
+284.91962	119216
+288.91266	54065	"Theoretical m/z 288.914536, Mass diff 0.001 (0 ppm), Formula C12H5Cl4"
+290.91	43431
+291.91748	34447
+306.92306	133180	"Theoretical m/z 306.924554, Mass diff 0.001 (4.87 ppm), SMILES O1C2C1C3CC2C5C3C4(C(=C(C5(C4)Cl)Cl)Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True"
+308.92001	195815
+310.91742	104240
+312.88895	60486
+314.90472	350922
+315.93558	35849
+316.90161	484119
+317.93268	29112
+318.89877	292555	"Theoretical m/z 318.901778, Mass diff 0.002 (0 ppm), Formula C10H8Cl5O"
+320.896	92330
+342.89932	191609
+344.89645	305969
+346.89331	198975
+348.89053	60985
+
+NAME: 4,4'-Dichlorodiphenyldichloroethylene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2171.7
+PRECURSORMZ: 318.93619
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H8Cl4
+INCHIKEY: UCNVFOCBFJOQAL-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 67
+70.0774	155183
+71.0852	103739
+74.01478	124351	"Theoretical m/z 74.015103, Mass diff 0 (4.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02262	167447	"Theoretical m/z 75.022928, Mass diff 0 (4.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+84.09302	210845
+85.1008	366760
+87.02254	593616	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+87.52422	75802
+88.03036	293922	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+92.00304	82254
+98.01471	150577
+98.10858	179652
+99.02249	203350	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+105.01083	854421
+105.51256	141673
+106.00932	279741
+109.99128	146876
+110.98983	105478
+121.9912	364487
+122.49508	145299
+122.9897	501122
+122.999	295113	"Theoretical m/z 122.999605, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
+123.4936	115675
+123.99761	175720
+125.03805	86432	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
+126.9717	69710
+137.03792	73364	"Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
+139.97943	238095
+140.97795	215446
+141.97646	85041
+149.02255	142683
+150.04562	215113
+160.00667	74849
+163.05324	104871	"Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7"
+169.96754	137050
+171.96463	99955
+174.04552	414589
+175.05333	354240	"Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7"
+176.06113	1549867	"Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8"
+177.06456	229644
+210.02205	749434
+211.02994	238680	"Theoretical m/z 211.031453, Mass diff 0.001 (0 ppm), Formula C14H8Cl"
+212.01906	294488
+213.02696	70900
+232.99092	204499	"Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2"
+234.98775	99469
+243.98271	71308
+244.99086	124693	"Theoretical m/z 244.991937, Mass diff 0.001 (4.4 ppm), SMILES C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True"
+245.9986	6905354
+247.00192	1136909
+247.99559	4411794
+248.99889	683810
+249.99263	738276
+250.99591	112091
+279.95947	364614
+280.96762	545159	"Theoretical m/z 280.968616, Mass diff 0.001 (3.55 ppm), SMILES C=1C=C(C=CC=1C(=CCl)C2=CC=C(C=C2)Cl)Cl, Annotation [C14H9Cl3-H]+, Rule of HR True"
+281.95651	423240
+282.96472	510401
+283.95361	175396
+284.96176	140919
+315.93582	2516906
+316.93927	378792
+317.9328	3247069
+318.93619	500275
+319.92984	1518139
+320.93307	221463
+321.92688	356383
+
+NAME: Methoxychlor
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2475.7
+PRECURSORMZ: 312.0289
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H15Cl3O2
+INCHIKEY: IAKOZHOLGAGEJT-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 41
+84.09302	143884	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+85.10079	182252	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+89.03818	124691	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+113.55257	241982
+115.0537	262049	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+132.05632	82288	"Theoretical m/z 132.057515, Mass diff 0.001 (0 ppm), Formula C9H8O"
+139.05351	121994	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+141.0692	281902	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
+151.05345	97496	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
+152.06126	507600
+153.06911	373220	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+165.06905	282003	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
+169.0639	414728	"Theoretical m/z 169.06534, Mass diff 0.001 (0 ppm), Formula C12H9O"
+180.05606	89121
+181.06383	288896	"Theoretical m/z 181.06534, Mass diff 0.001 (0 ppm), Formula C13H9O"
+182.07176	104284	"Theoretical m/z 182.073165, Mass diff 0.001 (0 ppm), Formula C13H10O"
+183.07947	100629	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
+184.08731	255718
+195.07942	381974
+196.08725	443373
+197.05873	241474	"Theoretical m/z 197.060255, Mass diff 0.001 (0 ppm), Formula C13H9O2"
+209.01056	93357	"Theoretical m/z 209.01361, Mass diff 0.003 (0 ppm), Formula C8H11Cl2O2"
+209.05879	88237	"Theoretical m/z 209.060255, Mass diff 0.001 (0 ppm), Formula C14H9O2"
+211.07436	118082	"Theoretical m/z 211.075357, Mass diff 0.001 (4.72 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H14O2-3H]+, Rule of HR True"
+212.08218	617200	"Theoretical m/z 212.083182, Mass diff 0.001 (4.72 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H14O2-2H]+, Rule of HR False"
+213.08527	93160
+223.0743	223612	"Theoretical m/z 223.075905, Mass diff 0.001 (0 ppm), Formula C15H11O2"
+224.08241	172225	"Theoretical m/z 224.08373, Mass diff 0.001 (0 ppm), Formula C15H12O2"
+225.04186	138854	"Theoretical m/z 225.04491, Mass diff 0.003 (0 ppm), Formula C9H15Cl2O2"
+227.10552	8196691
+228.10883	1319270
+229.11247	100503
+238.09766	325510
+239.10605	218038	"Theoretical m/z 239.107205, Mass diff 0.001 (0 ppm), Formula C16H15O2"
+240.1142	128209
+259.05084	105538	"Theoretical m/z 259.052582, Mass diff 0.001 (0 ppm), Formula C15H12ClO2"
+273.06659	88608	"Theoretical m/z 273.067682, Mass diff 0.001 (4 ppm), SMILES O(C1=CC=C(C=C1)C(C2=CC=C(OC)C=C2)CCl)C, Annotation [C16H17ClO2-3H]+, Rule of HR True"
+274.0744	453106
+275.07715	106237
+276.07126	151557
+308.0351	117140
+
+NAME: 4,4'-Dichlorodiphenyldichloroethane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2264.4
+PRECURSORMZ: 319.92914
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10Cl4
+INCHIKEY: AHJKRLASYNVKDZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 60
+70.0774	151389	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.0852	129111	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+74.01475	68182	"Theoretical m/z 74.015103, Mass diff 0 (4.76 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02264	182423	"Theoretical m/z 75.022928, Mass diff 0 (3.83 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03825	64244	"Theoretical m/z 77.038578, Mass diff 0 (4.25 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+81.5265	166685
+84.09302	190393
+85.1008	446252
+86.10413	67800
+87.02257	146372	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03038	403611	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03819	56414	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+95.08514	53346	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.03342	186005
+98.10858	112486
+99.02248	94026	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+99.11639	128040
+99.51475	92305
+102.04595	106287	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+105.01081	56373
+122.99899	67438	"Theoretical m/z 122.999605, Mass diff 0.001 (5 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
+129.06924	70217	"Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9"
+133.01288	111729
+136.00679	156501
+137.0146	124047	"Theoretical m/z 137.015803, Mass diff 0.001 (0 ppm), Formula C8H6Cl"
+138.0038	78206
+139.05359	89350	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+149.0226	73457
+150.04558	102389
+151.05347	66617	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
+163.05339	324842	"Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7"
+164.0612	334224
+165.06903	2093894	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
+166.0724	298921
+174.04549	69127
+175.05331	65993	"Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7"
+176.06111	530616	"Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8"
+177.06892	203756	"Theoretical m/z 177.070425, Mass diff 0.001 (0 ppm), Formula C14H9"
+178.07678	301863	"Theoretical m/z 178.07825, Mass diff 0.001 (0 ppm), Formula C14H10"
+179.08009	57635
+199.02988	760084
+200.03772	592682
+201.02693	324644	"Theoretical m/z 201.023781, Mass diff -0.004 (0 ppm), Formula C10H11Cl2"
+202.0348	196313
+212.03769	790094
+213.04096	144431
+214.03473	220219
+232.99081	53460	"Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2"
+235.00647	5249044	"Theoretical m/z 235.007587, Mass diff 0.001 (4.75 ppm), SMILES C=1C=C(C=CC=1CC2=CC=C(C=C2)Cl)Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
+236.00978	741282
+237.00345	3400773
+238.00678	450368
+239.00049	580053
+240.00397	75159
+245.99864	115654
+247.00679	128937	"Theoretical m/z 247.007577, Mass diff 0.001 (3.19 ppm), SMILES C=1C=C(C=CC=1C(C2=CC=C(C=C2)Cl)C)Cl, Annotation [C14H12Cl2-3H]+, Rule of HR True"
+247.99574	149639
+249.00384	96025
+281.97519	258360
+283.9722	246609
+
+NAME: 4,4'-Dichlorodiphenyltrichloroethane 
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2348.1
+PRECURSORMZ: 321.927
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9Cl5
+INCHIKEY: YVGGHNCTFXOJCH-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 68
+70.0774	182479
+71.0852	132671
+74.01475	112989	"Theoretical m/z 74.015103, Mass diff 0 (4.76 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02261	249224	"Theoretical m/z 75.022928, Mass diff 0 (4.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
+81.5265	211116
+84.09302	213187
+85.10079	350260
+87.02257	323830	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03037	540792	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+93.0109	90285
+96.03341	257532
+98.01468	97101
+99.02249	206797	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+99.51475	104288
+105.01083	313854
+106.00937	201332
+106.01862	86757
+111.02238	86741	"Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
+122.99902	285655	"Theoretical m/z 122.999605, Mass diff 0.001 (4.75 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
+123.99752	121356
+136.00679	346716
+137.03801	122636	"Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
+138.00385	155373
+149.0226	113058
+150.04568	172668
+151.05348	83713	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
+163.05336	532502	"Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7"
+164.06113	494066
+165.06903	3201406	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
+166.0724	466219
+169.96754	97882
+170.97536	100060	"Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2"
+172.97228	105234	"Theoretical m/z 172.969158, Mass diff -0.004 (0 ppm), Formula C5H8Cl3"
+174.04552	182006
+175.05319	165950	"Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7"
+176.06111	992239	"Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8"
+177.06905	259892	"Theoretical m/z 177.070425, Mass diff 0.001 (0 ppm), Formula C14H9"
+178.07666	128711
+199.02988	1171017
+200.03772	933564
+201.02692	489479
+202.03476	307637
+210.02211	207521
+211.02995	86870	"Theoretical m/z 211.031453, Mass diff 0.001 (0 ppm), Formula C14H8Cl"
+212.03767	1230874
+213.04086	190921
+214.03471	386574
+232.99083	85850	"Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2"
+235.00645	8248009	"Theoretical m/z 235.007587, Mass diff 0.001 (4.84 ppm), SMILES C1=CC=C(C(=C1)CC2=CC=C(C=C2)Cl)Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
+236.00978	1156442
+237.00345	5374692
+238.00676	755042
+239.00047	904912
+240.004	128646
+245.9986	1363760
+247.0018	283697
+247.9956	913012
+249.00378	187348
+249.99268	156837
+280.9675	176132	"Theoretical m/z 280.968622, Mass diff 0.001 (3.99 ppm), SMILES C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)CCl)Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"
+281.97528	376584
+282.96439	220321
+283.97238	316434
+284.96204	90331
+285.96973	96242
+315.93585	257069
+317.93283	336227
+319.92996	159697
+
+NAME: Tris(4-tert-butylphenyl) phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3270.927
+PRECURSORMZ: 494.25787
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C30H39O4P
+INCHIKEY: LORSVOJSXMHDHF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 36
+77.03858	1168030	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+91.05426	4305622	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+103.05425	961852	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06992	1375163	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04916	3177476	"Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05423	4499365	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06202	1293889	"Theoretical m/z 116.062054, Mass diff 0 (0.29 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
+117.06986	1626805	"Theoretical m/z 117.069879, Mass diff 0 (0.16 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+121.10117	980518	"Theoretical m/z 121.101179, Mass diff 0 (0.07 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12+H]+, Rule of HR True"
+121.69753	1240532
+135.08041	2481456	"Theoretical m/z 135.080448, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
+153.00992	1526436	"Theoretical m/z 153.010541, Mass diff 0 (0 ppm), Formula C7H6O2P"
+169.00479	950106	"Theoretical m/z 169.005456, Mass diff 0 (0 ppm), Formula C7H6O3P"
+178.07759	1639251	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.02554	953625	"Theoretical m/z 179.025649, Mass diff 0 (0.61 ppm), SMILES O=POC1=CC=C(C=C1)C(C)C, Annotation [C9H13O2P-5H]+, Rule of HR True"
+181.04117	1788671	"Theoretical m/z 181.041299, Mass diff 0 (0.71 ppm), SMILES O=POC1=CC=C(C=C1)C(C)C, Annotation [C9H13O2P-3H]+, Rule of HR True"
+183.05043	2025380
+197.06607	2711555
+204.07393	1848583
+211.11163	1055548	"Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O"
+215.02559	1054205	"Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P"
+218.08957	1289991
+232.10521	8888271
+232.6069	2683820
+339.07782	1064418	"Theoretical m/z 339.078621, Mass diff 0 (0 ppm), Formula C19H16O4P"
+367.10916	11536858	"Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P"
+368.11252	2654296
+407.14062	3774163	"Theoretical m/z 407.141221, Mass diff 0 (0 ppm), Formula C24H24O4P"
+408.14423	1050314
+423.17215	5022270	"Theoretical m/z 423.171985, Mass diff 0 (0.39 ppm), SMILES O=P(OC1=CC=CC=C1)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C25H29O4P-H]+, Rule of HR True"
+424.17554	1349647
+479.23438	87523200	"Theoretical m/z 479.234577, Mass diff 0 (0.41 ppm), SMILES O=P(OC1=CC=C(C=C1)C(C)C)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C29H37O4P-H]+, Rule of HR True"
+480.2377	28076012
+481.24066	4730916
+494.25787	11570139	"Theoretical m/z 494.258057, Mass diff 0 (0.38 ppm), SMILES O=P(OC1=CC=C(C=C1)C(C)(C)C)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C30H39O4P]+, Rule of HR False"
+495.26129	3773766
+
+NAME: Tri-n-butyl-phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1628.1
+PRECURSORMZ: 212.11266
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H27O4P
+INCHIKEY: STCOOQWBFONSKY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCOP(=O)(OCCCC)OCCCC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 10
+80.97363	807819	"Theoretical m/z 80.973606, Mass diff 0 (0.3 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
+81.98147	910267
+98.98419	68846616	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
+110.9842	1149639	"Theoretical m/z 110.98472, Mass diff 0 (0 ppm), Formula CH4O4P"
+112.99982	1453962	"Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
+124.99983	4417554	"Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P"
+127.01547	1074788	"Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
+137.03622	2686649	"Theoretical m/z 137.036213, Mass diff 0 (0.05 ppm), SMILES O=P(O)OCCCC, Annotation [C4H11O3P-H]+, Rule of HR True"
+155.04668	4314190	"Theoretical m/z 155.046781, Mass diff 0 (0.65 ppm), SMILES O=P(O)(O)OCCCC, Annotation [C4H11O4P+H]+, Rule of HR True"
+211.10933	1505282	"Theoretical m/z 211.109373, Mass diff 0 (0.2 ppm), SMILES O=P(O)(OCCCC)OCCCC, Annotation [C8H19O4P+H]+, Rule of HR True"
+
+NAME: Tris(1,3-dichloro-2-propyl)phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2338.5
+PRECURSORMZ: 396.90875
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H15Cl6O4P
+INCHIKEY: ASLWPAWFJZFCKF-UHFFFAOYSA-N
+INCHI: 
+SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 52
+74.99965	6319492	"Theoretical m/z 74.999605, Mass diff 0 (0.61 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True"
+76.00298	266814
+76.99667	2874813
+78.99454	285915	"Theoretical m/z 78.994518, Mass diff 0 (0.28 ppm), SMILES OCCCl, Annotation [C2H5ClO-H]+, Rule of HR True"
+80.97364	925590	"Theoretical m/z 80.973606, Mass diff 0 (0.42 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
+81.06992	193301	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.9449	503876	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+84.94202	248063
+98.9842	16620463	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
+100.98846	210744
+110.97624	283831	"Theoretical m/z 110.976284, Mass diff 0 (0.39 ppm), SMILES C(CCl)CCl, Annotation [C3H6Cl2-H]+, Rule of HR True"
+116.9503	914313	"Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P"
+118.94738	355035	"Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2"
+122.98415	779259	"Theoretical m/z 122.98472, Mass diff 0 (0 ppm), Formula C2H4O4P"
+134.98419	282861	"Theoretical m/z 134.98472, Mass diff 0 (0 ppm), Formula C3H4O4P"
+136.99983	1463100	"Theoretical m/z 137.00037, Mass diff 0 (0 ppm), Formula C3H6O4P"
+140.99475	454191	"Theoretical m/z 140.995461, Mass diff 0 (0 ppm), Formula C3H6ClO4"
+154.96587	3798854	"Theoretical m/z 154.965936, Mass diff 0 (0.43 ppm), SMILES O=P(O)OC(C)CCl, Annotation [C3H8ClO3P-3H]+, Rule of HR True"
+156.96295	1237961	"Theoretical m/z 156.96118, Mass diff -0.002 (0 ppm), Formula C7H3Cl2"
+158.96078	3250422	"Theoretical m/z 158.961398, Mass diff 0 (0 ppm), Formula C2H5ClO4P"
+160.95784	1065140	"Theoretical m/z 160.956095, Mass diff -0.002 (0 ppm), Formula C6H3Cl2O"
+172.97647	508938	"Theoretical m/z 172.977048, Mass diff 0 (0 ppm), Formula C3H7ClO4P"
+174.97357	183462	"Theoretical m/z 174.971745, Mass diff -0.002 (0 ppm), Formula C7H5Cl2O"
+190.94252	10967628	"Theoretical m/z 190.942615, Mass diff 0 (0.5 ppm), SMILES O=P(O)OC(CCl)CCl, Annotation [C3H7Cl2O3P-H]+, Rule of HR True"
+191.94583	329078
+192.93956	7090506	"Theoretical m/z 192.937858, Mass diff -0.002 (0 ppm), Formula C7H4Cl3"
+193.94292	210495
+194.93662	1143432
+208.95316	4753342	"Theoretical m/z 208.953184, Mass diff 0 (0.12 ppm), SMILES O=P(O)(O)OC(CCl)CCl, Annotation [C3H7Cl2O4P+H]+, Rule of HR True"
+210.95018	3065885	"Theoretical m/z 210.948423, Mass diff -0.002 (0 ppm), Formula C7H6Cl3O"
+212.94724	509498
+246.9688	261515	"Theoretical m/z 246.969376, Mass diff 0 (0 ppm), Formula C6H10Cl2O4P"
+248.96585	186840	"Theoretical m/z 248.963896, Mass diff -0.003 (0 ppm), Formula C9H8Cl2O2P"
+268.92993	3830139	"Theoretical m/z 268.929859, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OCCCl)OC(CCl)CCl, Annotation [C5H10Cl3O4P-H]+, Rule of HR True"
+269.93341	183181
+270.92697	3698660	"Theoretical m/z 270.925101, Mass diff -0.002 (0 ppm), Formula C9H7Cl4O"
+271.93036	211668
+272.92404	1211688	"Theoretical m/z 272.925494, Mass diff 0.001 (0 ppm), Formula C5H9Cl4O4"
+300.91162	231363	"Theoretical m/z 300.911609, Mass diff 0 (0.04 ppm), SMILES O=P(OC(CCl)CCl)OC(CCl)CCl, Annotation [C6H11Cl4O3P-H]+, Rule of HR True"
+302.90863	295260	"Theoretical m/z 302.906687, Mass diff -0.002 (0 ppm), Formula C9H8Cl4OP"
+318.92209	1010514	"Theoretical m/z 318.922193, Mass diff 0 (0.32 ppm), SMILES O=P(O)(OC(CCl)CCl)OC(CCl)CCl, Annotation [C6H11Cl4O4P+H]+, Rule of HR True"
+320.9191	1305208	"Theoretical m/z 320.917252, Mass diff -0.002 (0 ppm), Formula C9H10Cl4O2P"
+322.91614	666370
+358.93481	172166
+378.89883	3685283	"Theoretical m/z 378.898853, Mass diff 0 (0.06 ppm), SMILES O=P(OCCCl)(OC(CCl)CCl)OC(CCl)CCl, Annotation [C8H14Cl5O4P-H]+, Rule of HR True"
+379.90225	293395
+380.89584	5874010
+381.89929	523402
+382.89285	3766356	"Theoretical m/z 382.8945, Mass diff 0.001 (0 ppm), Formula C8H13Cl6O4"
+383.89627	335770
+384.88989	1170477
+386.8865	186789
+
+NAME: Tri-o-cresyl phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2611.2
+PRECURSORMZ: 368.11697
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H21O4P
+INCHIKEY: YSMRWXYRXBRSND-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 62
+77.0386	3494679	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04644	1535856	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05425	1748019	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+80.06206	328894	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
+89.0386	5859728	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04646	3338974	"Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05425	9077754	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05761	770115
+104.06208	1014535	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.03354	984189	"Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
+107.04916	5251498	"Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05698	1722634	"Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O]+, Rule of HR False"
+109.10123	313558	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+115.05421	288596	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+121.06477	431035	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+136.00728	484156
+141.06982	293847	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.00211	410917
+152.06197	904897
+153.00996	426305	"Theoretical m/z 153.009988, Mass diff 0 (0.18 ppm), SMILES O=POC1=CC=CC=C1C, Annotation [C7H9O2P-3H]+, Rule of HR True"
+153.06976	677892	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07759	387554
+164.06201	428268
+165.06981	28852984	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.0731	5465256
+167.07645	538572
+167.08539	809008	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+169.00481	965287	"Theoretical m/z 169.004907, Mass diff 0 (0.57 ppm), SMILES O=P(O)OC1=CC=CC=C1C, Annotation [C7H9O3P-3H]+, Rule of HR True"
+169.10109	314145	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+170.01262	1193316
+171.02045	319652	"Theoretical m/z 171.020557, Mass diff 0 (0.63 ppm), SMILES O=P(O)OC1=CC=CC=C1C, Annotation [C7H9O3P-H]+, Rule of HR True"
+176.06198	418268	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06976	554028	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.07764	9948807	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08536	14770896	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.09316	11547756
+181.10094	14969989	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
+182.10437	2780407
+183.0802	487897	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+184.99971	576992	"Theoretical m/z 184.999826, Mass diff 0 (0.63 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P-3H]+, Rule of HR True"
+187.01535	636511	"Theoretical m/z 187.015476, Mass diff 0 (0.67 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P-H]+, Rule of HR True"
+189.03099	5425252	"Theoretical m/z 189.031126, Mass diff 0 (0.72 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P+H]+, Rule of HR True"
+190.03432	360507
+195.08031	1563842	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+196.08815	409962
+197.09598	2090891	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
+198.09938	321514
+243.05695	333569	"Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P"
+255.117	375398	"Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15"
+259.05194	831835	"Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P"
+261.06754	3042662	"Theoretical m/z 261.067524, Mass diff 0 (0.06 ppm), SMILES O=P(OC1=CC=CC=C1C)OC2=CC=CC=C2C, Annotation [C14H15O3P-H]+, Rule of HR True"
+262.07083	450594
+263.04681	441532	"Theoretical m/z 263.046772, Mass diff 0 (0.15 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C, Annotation [C13H13O4P-H]+, Rule of HR True"
+275.04688	1005385	"Theoretical m/z 275.04732, Mass diff 0 (0 ppm), Formula C14H12O4P"
+277.06238	13086023	"Theoretical m/z 277.062427, Mass diff 0 (0.17 ppm), SMILES O=P(O)(OC1=CC=CC=C1C)OC2=CC=CC=C2C, Annotation [C14H15O4P-H]+, Rule of HR True"
+278.06574	1981079
+353.09357	1792826	"Theoretical m/z 353.093738, Mass diff 0 (0.48 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2C)OC3=CC=CC=C3C, Annotation [C20H19O4P-H]+, Rule of HR True"
+354.09705	381944
+367.10919	1564188	"Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P"
+368.11697	15393759	"Theoretical m/z 368.117188, Mass diff 0 (0.59 ppm), SMILES O=P(OC1=CC=CC=C1C)(OC2=CC=CC=C2C)OC3=CC=CC=C3C, Annotation [C21H21O4P]+, Rule of HR False"
+369.12039	3486078
+370.12308	466094
+
+NAME: Tri-m-cresyl phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2686.6
+PRECURSORMZ: 368.1161
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H21O4P
+INCHIKEY: RMLPZKRPSQVRAB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 50
+77.03859	2783231	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04645	1165778	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05425	1432969	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+89.0386	3256082	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04646	2508498	"Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05426	6381658	"Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05762	578392
+105.06993	499457	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04917	1988785	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05698	1726781	"Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O]+, Rule of HR False"
+152.06198	835536
+153.00995	865611	"Theoretical m/z 153.009988, Mass diff 0 (0.25 ppm), SMILES O=POC1=CC=CC(=C1)C, Annotation [C7H9O2P-3H]+, Rule of HR True"
+153.06981	914124	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07758	529340
+155.08543	600169	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+165.06981	12478272	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07317	2421268
+167.08543	506740	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+178.07762	3525912	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08534	3975984	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.0932	2449290
+181.06467	2313755	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.0725	2277444	"Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
+183.08032	2480166	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+195.08034	2291041	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+196.08818	2531531
+197.09598	2784015	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
+198.10382	2481409
+239.0855	659276	"Theoretical m/z 239.086075, Mass diff 0 (0 ppm), Formula C19H11"
+240.09375	570012
+242.04922	912943
+243.05696	6872702	"Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P"
+244.06024	1045748
+245.03615	451218	"Theoretical m/z 245.036203, Mass diff 0 (0.22 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC(=C2)C, Annotation [C13H13O3P-3H]+, Rule of HR True"
+254.10941	603830
+255.11702	1555755	"Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15"
+256.12491	449362
+259.05191	1073709	"Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P"
+260.05981	3042942
+261.06769	6149880	"Theoretical m/z 261.067524, Mass diff 0 (0.64 ppm), SMILES O=P(OC1=CC=CC(=C1)C)OC2=CC=CC(=C2)C, Annotation [C14H15O3P-H]+, Rule of HR True"
+262.07095	971911
+269.1326	607443	"Theoretical m/z 269.133026, Mass diff 0 (0 ppm), Formula C21H17"
+270.14117	480006
+277.06247	2045323	"Theoretical m/z 277.062427, Mass diff 0 (0.15 ppm), SMILES O=P(O)(OC1=CC=CC(=C1)C)OC2=CC=CC(=C2)C, Annotation [C14H15O4P-H]+, Rule of HR True"
+349.09869	464303	"Theoretical m/z 349.099356, Mass diff 0 (0 ppm), Formula C21H18O3P"
+353.09351	1297450	"Theoretical m/z 353.093738, Mass diff 0 (0.65 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C, Annotation [C20H19O4P-H]+, Rule of HR True"
+367.10922	33673500	"Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P"
+368.11612	43129092	"Theoretical m/z 368.117188, Mass diff 0.001 (2.9 ppm), SMILES O=P(OC1=CC=CC(=C1)C)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C, Annotation [C21H21O4P]+, Rule of HR False"
+369.1203	8546677
+370.12341	1102735
+
+NAME: Tri-p-cresyl-phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2784
+PRECURSORMZ: 368.1161
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H21O4P
+INCHIKEY: BOSMZFBHAYFUBJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 51
+77.0386	4740964	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04645	1433482	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05426	3240402	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+80.06208	553811	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
+89.03861	2214847	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04647	2739229	"Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05427	5394835	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05762	433858
+105.06995	498872	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04917	5816404	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05698	3868492	"Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O]+, Rule of HR False"
+109.10123	490203	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+152.062	451952
+153.00993	1065027	"Theoretical m/z 153.009988, Mass diff 0 (0.38 ppm), SMILES O=POC1=CC=C(C=C1)C, Annotation [C7H9O2P-3H]+, Rule of HR True"
+153.06982	663407	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.01773	549450
+154.07762	435651
+155.08545	647147	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+165.06984	8800424	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07321	1589152
+178.07765	1118062	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08542	2416409	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.09328	1180659
+181.10106	3016458	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
+182.07251	3178341	"Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
+183.08034	2899404	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+195.08035	1959158	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+196.0882	2056757
+197.09602	2925162	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
+198.10384	3994281
+199.10712	577494
+242.04915	867482
+243.05698	5912826	"Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P"
+244.06026	855933
+245.03621	478028	"Theoretical m/z 245.036203, Mass diff 0 (0.03 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=C(C=C2)C, Annotation [C13H13O3P-3H]+, Rule of HR True"
+255.11694	1256459	"Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15"
+256.12567	523328
+259.05197	1047278	"Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P"
+260.05981	4124730
+261.06781	5900609	"Theoretical m/z 261.067524, Mass diff 0 (1.1 ppm), SMILES O=P(OC1=CC=C(C=C1)C)OC2=CC=C(C=C2)C, Annotation [C14H15O3P-H]+, Rule of HR True"
+262.07105	944784
+269.13251	450989	"Theoretical m/z 269.133026, Mass diff 0 (0 ppm), Formula C21H17"
+270.14072	791455
+271.1492	551028
+272.11993	453413
+277.0625	2041121	"Theoretical m/z 277.062427, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OC1=CC=C(C=C1)C)OC2=CC=C(C=C2)C, Annotation [C14H15O4P-H]+, Rule of HR True"
+349.09872	625407	"Theoretical m/z 349.099356, Mass diff 0 (0 ppm), Formula C21H18O3P"
+367.10925	36281296	"Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P"
+368.11612	42759864	"Theoretical m/z 368.117188, Mass diff 0.001 (2.9 ppm), SMILES O=P(OC1=CC=C(C=C1)C)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, Annotation [C21H21O4P]+, Rule of HR False"
+369.12039	8337442
+370.12335	1082493
+
+NAME: Isodecyl diphenyl phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2427
+PRECURSORMZ: 363.1669
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H31O4P
+INCHIKEY: RYUJRXVZSJCHDZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 19
+77.03855	2499103	"Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+94.04136	10194865	"Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04916	1519441	"Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+141.06985	1669637	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.06198	2144261
+153.06978	1638001	"Theoretical m/z 153.067503, Mass diff 0.002 (14.88 ppm), SMILES O=P(O)OCCCCC, Annotation [C5H13O3P+H]+, Rule of HR True"
+165.06982	918527	"Theoretical m/z 165.067508, Mass diff 0.002 (14 ppm), SMILES O=P(O)OCCCCCC, Annotation [C6H15O3P-H]+, Rule of HR True"
+168.0569	1776372
+169.06468	3998676	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
+170.07246	6838194
+171.07593	909988
+215.0256	1690499	"Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P"
+232.02838	3407948
+233.03654	1667788	"Theoretical m/z 233.036213, Mass diff 0 (1.41 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True"
+249.03124	18594042	"Theoretical m/z 249.031131, Mass diff 0 (0.44 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P-H]+, Rule of HR True"
+250.03941	10756126
+251.04658	85042600	"Theoretical m/z 251.046781, Mass diff 0 (0.8 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P+H]+, Rule of HR True"
+252.04996	11093318
+253.05235	935388
+
+NAME: Tris(isopropylphenyl)phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2815.1
+PRECURSORMZ: 452.21115
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C27H33O4P
+INCHIKEY: LIPMRGQQBZJCTM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 81
+77.0386	3450746	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04645	3080660	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05427	957533	"Theoretical m/z 79.054228, Mass diff 0 (0.53 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+89.03864	417755	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05428	13224606	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05763	1151291
+95.08559	650615	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+102.04647	914870	"Theoretical m/z 102.046398, Mass diff 0 (0.7 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
+103.05427	5533993	"Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.0621	1039336	"Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False"
+105.06994	858845	"Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
+107.04919	1420680	"Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05427	6471874	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0621	1188805	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06991	24202614	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07766	27168344
+119.08108	3232646
+121.0648	1194070	"Theoretical m/z 121.064792, Mass diff 0 (0.06 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True"
+128.06206	291751	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+135.08046	346378	"Theoretical m/z 135.080448, Mass diff 0 (0.09 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
+137.01512	396162	"Theoretical m/z 137.015626, Mass diff 0 (0 ppm), Formula C7H6OP"
+149.01508	867349	"Theoretical m/z 149.015626, Mass diff 0 (0 ppm), Formula C8H6OP"
+152.06198	282289
+163.03067	282956	"Theoretical m/z 163.03073, Mass diff 0 (0.37 ppm), SMILES O(C1=CC=CC=C1C(C)C)P, Annotation [C9H13OP-5H]+, Rule of HR True"
+165.01	1607036	"Theoretical m/z 165.009994, Mass diff 0 (0.04 ppm), SMILES O=POC1=CC=CC=C1CC, Annotation [C8H11O2P-5H]+, Rule of HR True"
+165.06985	663285	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.02554	277988	"Theoretical m/z 167.025644, Mass diff 0 (0.62 ppm), SMILES O=POC1=CC=CC=C1CC, Annotation [C8H11O2P-3H]+, Rule of HR True"
+175.01543	2959395	"Theoretical m/z 175.01602, Mass diff 0 (0 ppm), Formula C6H8O4P"
+176.01883	340529
+178.07764	1661417	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.02557	762467	"Theoretical m/z 179.025649, Mass diff 0 (0.44 ppm), SMILES OPOC1=CC=CC=C1C(C)C, Annotation [C9H13O2P-5H]+, Rule of HR True"
+179.08546	676161	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+181.04118	434942	"Theoretical m/z 181.041299, Mass diff 0 (0.66 ppm), SMILES O=POC1=CC=CC=C1C(C)C, Annotation [C9H13O2P-3H]+, Rule of HR True"
+183.02048	689989	"Theoretical m/z 183.020562, Mass diff 0 (0.45 ppm), SMILES O=P(O)OC1=CC=CC=C1CC, Annotation [C8H11O3P-3H]+, Rule of HR True"
+187.01541	717807	"Theoretical m/z 187.01602, Mass diff 0 (0 ppm), Formula C7H8O4P"
+189.06978	305275	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+191.0855	279793	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+197.03613	602466	"Theoretical m/z 197.036203, Mass diff 0 (0.37 ppm), SMILES O=P(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O3P-3H]+, Rule of HR True"
+201.03108	639268	"Theoretical m/z 201.03167, Mass diff 0 (0 ppm), Formula C8H10O4P"
+202.07764	328281
+203.08556	349631	"Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11"
+207.03235	322437	"Theoretical m/z 207.036362, Mass diff 0.003 (0 ppm), Formula C14H8P"
+215.04675	1218875	"Theoretical m/z 215.046772, Mass diff 0 (0.1 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O4P-H]+, Rule of HR True"
+216.05486	482123
+217.06256	360863	"Theoretical m/z 217.062422, Mass diff 0 (0.64 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O4P+H]+, Rule of HR True"
+221.13248	501144	"Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17"
+233.03615	305493	"Theoretical m/z 233.036213, Mass diff 0 (0.27 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True"
+251.04678	21932574	"Theoretical m/z 251.04732, Mass diff 0 (0 ppm), Formula C12H12O4P"
+252.05012	2855676
+253.01677	382926	"Theoretical m/z 253.020712, Mass diff 0.003 (0 ppm), Formula C18H6P"
+253.05264	293467
+259.05179	304053	"Theoretical m/z 259.051874, Mass diff 0 (0.32 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2CC, Annotation [C14H15O3P-3H]+, Rule of HR True"
+263.04688	928093	"Theoretical m/z 263.04732, Mass diff 0 (0 ppm), Formula C13H12O4P"
+273.0676	383674	"Theoretical m/z 273.067499, Mass diff 0 (0.37 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O3P-3H]+, Rule of HR True"
+275.08325	425891	"Theoretical m/z 275.083149, Mass diff 0 (0.37 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O3P-H]+, Rule of HR True"
+277.06247	1949658	"Theoretical m/z 277.062971, Mass diff 0 (0 ppm), Formula C14H14O4P"
+278.06586	291326
+291.07816	4267927	"Theoretical m/z 291.078083, Mass diff 0 (0.27 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O4P-H]+, Rule of HR True"
+292.08115	657837
+293.09375	13063202	"Theoretical m/z 293.093733, Mass diff 0 (0.06 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O4P+H]+, Rule of HR True"
+294.09714	2060924
+319.10928	823723	"Theoretical m/z 319.109363, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OC1=CC=CC=C1CC)OC2=CC=CC=C2C(C)C, Annotation [C17H21O4P-H]+, Rule of HR True"
+333.12509	641309	"Theoretical m/z 333.125019, Mass diff 0 (0.21 ppm), SMILES O=P(O)(OC1=CC=CC=C1C(C)C)OC2=CC=CC=C2C(C)C, Annotation [C18H23O4P-H]+, Rule of HR True"
+334.13287	2535410
+335.14069	6414896	"Theoretical m/z 335.140669, Mass diff 0 (0.06 ppm), SMILES O=P(O)(OC1=CC=CC=C1C(C)C)OC2=CC=CC=C2C(C)C, Annotation [C18H23O4P+H]+, Rule of HR True"
+336.14407	1273701
+339.07779	463263	"Theoretical m/z 339.078621, Mass diff 0 (0 ppm), Formula C19H16O4P"
+353.09363	1960799	"Theoretical m/z 353.094271, Mass diff 0 (0 ppm), Formula C20H18O4P"
+354.09692	441284
+367.10922	3550423	"Theoretical m/z 367.109363, Mass diff 0 (0.39 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C, Annotation [C21H21O4P-H]+, Rule of HR True"
+368.11255	636351
+395.14075	1419052	"Theoretical m/z 395.140674, Mass diff 0 (0.19 ppm), SMILES O=P(OC1=CC=CC=C1)(OC2=CC=CC=C2CC)OC3=CC=CC=C3C(C)C, Annotation [C23H25O4P-H]+, Rule of HR True"
+396.1441	370318
+409.15643	4558995	"Theoretical m/z 409.15633, Mass diff 0 (0.24 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C24H27O4P-H]+, Rule of HR True"
+410.15988	1294382
+437.18768	897576	"Theoretical m/z 437.18761, Mass diff 0 (0.16 ppm), SMILES O=P(OC1=CC=CC=C1CC)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C26H31O4P-H]+, Rule of HR True"
+438.19113	272693
+451.20325	285116	"Theoretical m/z 451.203821, Mass diff 0 (0 ppm), Formula C27H32O4P"
+452.21115	17129024	"Theoretical m/z 452.211091, Mass diff 0 (0.13 ppm), SMILES O=P(OC1=CC=CC=C1C(C)C)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C27H33O4P]+, Rule of HR False"
+453.21454	5109428
+454.21759	749084
+
+NAME: Tris(3,5-xylenyl)phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2906.4
+PRECURSORMZ: 410.164
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H27O4P
+INCHIKEY: LLPMAOBOEQFPRE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 52
+77.0386	4767104	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04645	2568310	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05426	3256791	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+91.05428	5317520	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.0621	814564	"Theoretical m/z 92.062051, Mass diff 0 (0.54 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False"
+93.06996	551958	"Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True"
+103.05427	4462563	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06208	1767901	"Theoretical m/z 104.062048, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
+105.06994	2332089	"Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+107.04919	1721737	"Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+121.06481	1812476	"Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES OC=1C=C(C=C(C=1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
+122.07261	1513956	"Theoretical m/z 122.072617, Mass diff 0 (0.06 ppm), SMILES OC=1C=C(C=C(C=1)C)C, Annotation [C8H10O]+, Rule of HR False"
+165.06982	1050929	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.0256	1025545	"Theoretical m/z 167.025644, Mass diff 0 (0.26 ppm), SMILES O=POC1=CC(=CC(=C1)C)C, Annotation [C8H11O2P-3H]+, Rule of HR True"
+167.08545	466909	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+178.07762	4947106	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08548	2131486	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+183.02051	550958	"Theoretical m/z 183.020562, Mass diff 0 (0.29 ppm), SMILES O=P(O)OC1=CC(=CC(=C1)C)C, Annotation [C8H11O3P-3H]+, Rule of HR True"
+183.11676	479029	"Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
+191.08546	1872235	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+192.09326	4091350
+193.10109	16903662	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+194.10445	3243760
+195.08035	1432632	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+206.10902	949441
+207.03235	554753	"Theoretical m/z 207.036362, Mass diff 0.003 (0 ppm), Formula C14H8P"
+207.11684	3239182	"Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15"
+208.1247	4550594
+209.09604	2825554	"Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O"
+210.10399	1760278
+211.1118	1299782	"Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O"
+223.11172	892637	"Theoretical m/z 223.11229, Mass diff 0 (0 ppm), Formula C16H15O"
+224.11977	1152905
+225.12766	971540	"Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
+267.1171	557869	"Theoretical m/z 267.117375, Mass diff 0 (0 ppm), Formula C21H15"
+271.08835	3242814	"Theoretical m/z 271.08825, Mass diff 0 (0.37 ppm), SMILES O(C1=CC(=CC(=C1)C)C)POC2=CC(=CC(=C2)C)C, Annotation [C16H19O2P-3H]+, Rule of HR True"
+272.09174	534126
+273.0676	727041	"Theoretical m/z 273.067499, Mass diff 0 (0.37 ppm), SMILES O=P(OC1=CC=CC(=C1)C)OC2=CC(=CC(=C2)C)C, Annotation [C15H17O3P-3H]+, Rule of HR True"
+281.13251	551412	"Theoretical m/z 281.133026, Mass diff 0 (0 ppm), Formula C22H17"
+282.14066	1251346
+288.09149	572558
+289.09894	2937250	"Theoretical m/z 289.098804, Mass diff 0 (0.47 ppm), SMILES O=P(OC1=CC(=CC(=C1)C)C)OC2=CC(=CC(=C2)C)C, Annotation [C16H19O3P-H]+, Rule of HR True"
+290.10226	611579
+297.16385	977692	"Theoretical m/z 297.164326, Mass diff 0 (0 ppm), Formula C23H21"
+304.08597	957418
+305.09378	2339600	"Theoretical m/z 305.093738, Mass diff 0 (0.14 ppm), SMILES O=P(O)(OC1=CC(=CC(=C1)C)C)OC2=CC(=CC(=C2)C)C, Annotation [C16H19O4P-H]+, Rule of HR True"
+395.14069	9341434	"Theoretical m/z 395.140674, Mass diff 0 (0.04 ppm), SMILES O=P(OC1=CC=CC(=C1)C)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C, Annotation [C23H25O4P-H]+, Rule of HR True"
+396.1441	2312125
+409.15646	5970610	"Theoretical m/z 409.156871, Mass diff 0 (0 ppm), Formula C24H26O4P"
+410.16403	45385564	"Theoretical m/z 410.164155, Mass diff 0 (0.3 ppm), SMILES O=P(OC=1C=C(C=C(C=1)C)C)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C, Annotation [C24H27O4P]+, Rule of HR False"
+411.16754	11644697
+412.17053	1734557
+
+NAME: Tris(2-butoxyethyl) phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2407
+PRECURSORMZ: 356.19128
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H39O7P
+INCHIKEY: WTLBZVNBAKMVDP-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 39
+80.97365	319202	"Theoretical m/z 80.973606, Mass diff 0 (0.55 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
+81.98147	378463
+83.08555	826401	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+85.06482	7286647	"Theoretical m/z 85.06479, Mass diff 0 (0.35 ppm), SMILES O(CC)CCC, Annotation [C5H12O-3H]+, Rule of HR True"
+86.06816	398544
+98.9842	5948651	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
+100.08831	189091
+101.09615	1468209	"Theoretical m/z 101.096088, Mass diff 0 (0.61 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-H]+, Rule of HR True"
+107.9971	243091
+111.99204	182463
+112.99983	1317284	"Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
+122.98419	286767	"Theoretical m/z 122.98417, Mass diff 0 (0.16 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-3H]+, Rule of HR True"
+124.99984	10607942	"Theoretical m/z 124.99982, Mass diff 0 (0.16 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-H]+, Rule of HR True"
+126.00324	295113
+127.01546	2276123	"Theoretical m/z 127.01547, Mass diff 0 (0.08 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P+H]+, Rule of HR True"
+139.01549	819112	"Theoretical m/z 139.015476, Mass diff 0 (0.1 ppm), SMILES O=P(O)OCCOC, Annotation [C3H9O4P-H]+, Rule of HR True"
+140.99474	476887	"Theoretical m/z 140.995285, Mass diff 0 (0 ppm), Formula C2H6O5P"
+143.01039	873638	"Theoretical m/z 143.010935, Mass diff 0 (0 ppm), Formula C2H8O5P"
+153.03105	2956548	"Theoretical m/z 153.031131, Mass diff 0 (0.53 ppm), SMILES O=P(OC)OCCOC, Annotation [C4H11O4P-H]+, Rule of HR True"
+154.03886	675470
+155.0103	2033937	"Theoretical m/z 155.010935, Mass diff 0 (0 ppm), Formula C3H8O5P"
+155.04668	548752	"Theoretical m/z 155.046781, Mass diff 0 (0.65 ppm), SMILES O=P(OC)OCCOC, Annotation [C4H11O4P+H]+, Rule of HR True"
+167.03384	128117	"Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4"
+171.04161	404225	"Theoretical m/z 171.041685, Mass diff 0 (0.44 ppm), SMILES O=P(OCCO)OCCO, Annotation [C4H11O5P+H]+, Rule of HR True"
+181.0623	225729	"Theoretical m/z 181.062427, Mass diff 0 (0.7 ppm), SMILES O=P(O)OCCOCCCC, Annotation [C6H15O4P-H]+, Rule of HR True"
+182.07018	113260	"Theoretical m/z 182.070252, Mass diff 0 (0.4 ppm), SMILES O=P(O)OCCOCCCC, Annotation [C6H15O4P]+, Rule of HR False"
+197.05724	126881	"Theoretical m/z 197.057346, Mass diff 0 (0.54 ppm), SMILES O=P(O)(O)OCCOCCCC, Annotation [C6H15O5P-H]+, Rule of HR True"
+199.07289	3893596	"Theoretical m/z 199.072996, Mass diff 0 (0.53 ppm), SMILES O=P(O)(O)OCCOCCCC, Annotation [C6H15O5P+H]+, Rule of HR True"
+200.07626	232149
+213.08852	212882	"Theoretical m/z 213.088636, Mass diff 0 (0.55 ppm), SMILES O=P(O)(OC)OCCOCCCC, Annotation [C7H17O5P+H]+, Rule of HR True"
+225.08861	702368	"Theoretical m/z 225.088642, Mass diff 0 (0.14 ppm), SMILES O=P(OC)(OC)OCCOCCCC, Annotation [C8H19O5P-H]+, Rule of HR True"
+227.10425	1205225	"Theoretical m/z 227.104292, Mass diff 0 (0.18 ppm), SMILES O=P(OC)(OC)OCCOCCCC, Annotation [C8H19O5P+H]+, Rule of HR True"
+243.09918	291530	"Theoretical m/z 243.099211, Mass diff 0 (0.13 ppm), SMILES O=P(O)(OCCO)OCCOCCCC, Annotation [C8H19O6P+H]+, Rule of HR True"
+253.11993	475220	"Theoretical m/z 253.119938, Mass diff 0 (0.03 ppm), SMILES O=P(OCCOCC)OCCOCCCC, Annotation [C10H23O5P-H]+, Rule of HR True"
+255.0992	645179	"Theoretical m/z 255.099201, Mass diff 0 (0 ppm), SMILES O=P(O)(OCCOC)OCCOCCCC, Annotation [C9H21O6P-H]+, Rule of HR True"
+271.13055	207345	"Theoretical m/z 271.130506, Mass diff 0 (0.16 ppm), SMILES O=P(OC)(OCCOC)OCCOCCCC, Annotation [C10H23O6P+H]+, Rule of HR True"
+299.16174	2118370	"Theoretical m/z 299.161817, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OCCOCCCC)OCCOCCCC, Annotation [C12H27O6P+H]+, Rule of HR True"
+300.16507	274983
+355.18796	132619	"Theoretical m/z 355.188007, Mass diff 0 (0.13 ppm), SMILES O=P(OCCOC)(OCCOCCCC)OCCOCCCC, Annotation [C15H33O7P-H]+, Rule of HR True"
+
+NAME: Tris(2-chloroethyl) phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1756
+PRECURSORMZ: 281.05115
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H12Cl3O4P
+INCHIKEY: HQUQLFOMPYWACS-UHFFFAOYSA-N
+INCHI: 
+SMILES: C(CCl)OP(=O)(OCCCl)OCCCl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 42
+71.08556	74461	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+77.0386	64628	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+80.97366	586863	"Theoretical m/z 80.973606, Mass diff 0 (0.67 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
+89.0153	208928	"Theoretical m/z 89.015803, Mass diff 0 (0 ppm), Formula C4H6Cl"
+91.01237	85916
+92.97369	72229	"Theoretical m/z 92.973611, Mass diff 0 (0.85 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-3H]+, Rule of HR True"
+98.9842	4482454	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
+116.95029	3770588	"Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P"
+118.94737	1215390	"Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2"
+122.98422	64591	"Theoretical m/z 122.98472, Mass diff 0 (0 ppm), Formula C2H4O4P"
+123.99202	78815	"Theoretical m/z 123.992545, Mass diff 0 (0 ppm), Formula C2H5O4P"
+124.99984	2971873	"Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P"
+126.0032	63270
+134.91643	245552	"Theoretical m/z 134.916946, Mass diff 0 (0 ppm), Formula H2Cl2O2P"
+136.91347	172618	"Theoretical m/z 136.911467, Mass diff -0.003 (0 ppm), Formula C3Cl2P"
+142.96594	5026030	"Theoretical m/z 142.965931, Mass diff 0 (0.07 ppm), SMILES O=P(O)OCCCl, Annotation [C2H6ClO3P-H]+, Rule of HR True"
+143.96932	101016
+144.96297	1636458	"Theoretical m/z 144.96118, Mass diff -0.002 (0 ppm), Formula C6H3Cl2"
+160.97646	2289872	"Theoretical m/z 160.976499, Mass diff 0 (0.25 ppm), SMILES O=P(O)(O)OCCCl, Annotation [C2H6ClO4P+H]+, Rule of HR True"
+162.9735	747365	"Theoretical m/z 162.971745, Mass diff -0.002 (0 ppm), Formula C6H5Cl2O"
+186.99208	3119233	"Theoretical m/z 186.992145, Mass diff 0 (0.35 ppm), SMILES O=P(O)(OCC)OCCCl, Annotation [C4H10ClO4P-H]+, Rule of HR True"
+187.99542	124525
+188.98912	1009891
+204.95825	2480712	"Theoretical m/z 204.958271, Mass diff 0 (0.1 ppm), SMILES O=P(OCCCl)OCCCl, Annotation [C4H9Cl2O3P-H]+, Rule of HR True"
+205.96164	103497
+206.95528	1570275
+207.03236	73355
+208.95238	248674
+213.00775	98908	"Theoretical m/z 213.007806, Mass diff 0 (0.26 ppm), SMILES O=P(OCC)(OCC)OCCCl, Annotation [C6H14ClO4P-3H]+, Rule of HR True"
+222.9688	4028397	"Theoretical m/z 222.968824, Mass diff 0 (0.11 ppm), SMILES O=P(O)(OCCCl)OCCCl, Annotation [C4H9Cl2O4P+H]+, Rule of HR True"
+223.97208	180951
+224.96584	2632706
+225.96913	108300
+226.96289	444535
+234.96884	295568	"Theoretical m/z 234.96883, Mass diff 0 (0.04 ppm), SMILES O=P(OC)(OCCCl)OCCCl, Annotation [C5H11Cl2O4P-H]+, Rule of HR True"
+236.96585	196482
+248.98448	6177992	"Theoretical m/z 248.984485, Mass diff 0 (0.02 ppm), SMILES O=P(OCC)(OCCCl)OCCCl, Annotation [C6H13Cl2O4P-H]+, Rule of HR True"
+249.98782	362022
+250.98151	3846807
+251.98489	248168
+252.97859	660832
+447.34689	91499
+
+NAME: Tris(1-chloro-2-propyl) phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1783.1
+PRECURSORMZ: 293.02844
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H18Cl3O4P
+INCHIKEY: KVMPUXDNESXNOH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 34
+77.0386	421356	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05427	278159	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+80.97366	1394054	"Theoretical m/z 80.973606, Mass diff 0 (0.67 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
+98.98419	22645338	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
+116.95029	8524398	"Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P"
+118.94736	2795825	"Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2"
+121.00492	490122	"Theoretical m/z 121.004907, Mass diff 0 (0.11 ppm), SMILES O=P(O)OC(C)C, Annotation [C3H9O3P-3H]+, Rule of HR True"
+124.99983	25511706	"Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P"
+126.00318	501832
+133.01364	486023
+136.99982	294183	"Theoretical m/z 137.00037, Mass diff 0 (0 ppm), Formula C3H6O4P"
+139.01546	2715797	"Theoretical m/z 139.01602, Mass diff 0 (0 ppm), Formula C3H8O4P"
+147.11688	5436283
+149.04483	7187765
+149.09596	7185001
+150.06763	973107	"Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2"
+156.98152	4251524	"Theoretical m/z 156.981586, Mass diff 0 (0.42 ppm), SMILES O=P(O)OC(C)CCl, Annotation [C3H8ClO3P-H]+, Rule of HR True"
+158.97859	1871982	"Theoretical m/z 158.976831, Mass diff -0.002 (0 ppm), Formula C7H5Cl2"
+172.97649	469079	"Theoretical m/z 172.976505, Mass diff 0 (0.09 ppm), SMILES O=P(O)(O)OC(C)CCl, Annotation [C3H8ClO4P-H]+, Rule of HR True"
+174.9921	1794910	"Theoretical m/z 174.992155, Mass diff 0 (0.31 ppm), SMILES O=P(O)(O)OC(C)CCl, Annotation [C3H8ClO4P+H]+, Rule of HR True"
+176.9891	513852
+201.00772	8390025	"Theoretical m/z 201.007801, Mass diff 0 (0.4 ppm), SMILES O=P(O)(OCC)OC(C)CCl, Annotation [C5H12ClO4P-H]+, Rule of HR True"
+202.01106	464587
+203.00476	2745060	"Theoretical m/z 203.003045, Mass diff -0.002 (0 ppm), Formula C9H9Cl2O"
+215.02339	1064935	"Theoretical m/z 215.023456, Mass diff 0 (0.31 ppm), SMILES O=P(O)(OC(C)C)OC(C)CCl, Annotation [C6H14ClO4P-H]+, Rule of HR True"
+217.02051	359017	"Theoretical m/z 217.018519, Mass diff -0.003 (0 ppm), Formula C9H11ClO2P"
+277.01578	2989759	"Theoretical m/z 277.015766, Mass diff 0 (0.05 ppm), SMILES O=P(OCC)(OC(C)CCl)OC(C)CCl, Annotation [C8H17Cl2O4P-H]+, Rule of HR True"
+278.01916	274178
+279.01282	1971624
+281.00986	360916
+285.00919	1587988
+291.03146	371552	"Theoretical m/z 291.031421, Mass diff 0 (0.13 ppm), SMILES O=P(OC(C)C)(OC(C)CCl)OC(C)CCl, Annotation [C9H19Cl2O4P-H]+, Rule of HR True"
+293.02844	262965
+400.98514	5521188
+
+NAME: Tris(2-ethylhexyl) phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2465
+PRECURSORMZ: 323.23441
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H51O4P
+INCHIKEY: GTVWRXDRKAHEAD-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 6
+71.08555	7247238	"Theoretical m/z 71.085529, Mass diff 0 (0.3 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
+81.98147	2287102
+98.98419	109890584	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
+111.99202	4660863
+112.99982	4695014	"Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
+113.13246	1843255	"Theoretical m/z 113.13248, Mass diff 0 (0.18 ppm), SMILES CCCCC(C)CC, Annotation [C8H18-H]+, Rule of HR True"
+
+NAME: Triphenyl phosphate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2400
+PRECURSORMZ: 326.06903
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H15O4P
+INCHIKEY: XZZNDPSIHUTMOC-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 39
+77.03857	5085484	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+85.06479	7261426	"Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O"
+94.04137	4055678	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04919	651430	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08557	662530	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+100.00728	547598
+115.05423	2054853	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+138.99434	2346087	"Theoretical m/z 138.994348, Mass diff 0 (0.06 ppm), SMILES O=POC1=CC=CC=C1, Annotation [C6H7O2P-3H]+, Rule of HR True"
+139.05415	795744	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.00215	1247633
+141.06984	3568865	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07765	1346850
+152.06198	2196276
+168.0569	5623581
+169.06465	10623498	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
+170.07246	5889080
+171.07582	678146
+187.03062	788654	"Theoretical m/z 187.031277, Mass diff 0 (0 ppm), Formula C11H8OP"
+215.02557	10030122	"Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P"
+216.02893	1267396
+217.10127	570464	"Theoretical m/z 217.101725, Mass diff 0 (0 ppm), Formula C17H13"
+226.07761	1359003
+227.08563	2340154	"Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11"
+228.09338	6363142
+229.1012	1954199
+231.02054	1133503	"Theoretical m/z 231.021106, Mass diff 0 (0 ppm), Formula C12H8O3P"
+232.02838	5641933
+233.03627	9201202	"Theoretical m/z 233.036213, Mass diff 0 (0.25 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True"
+234.03954	1199310
+244.08826	658302
+245.09638	1063335	"Theoretical m/z 245.09664, Mass diff 0 (0 ppm), Formula C18H13O"
+246.10431	1189535
+249.03111	1958340	"Theoretical m/z 249.031131, Mass diff 0 (0.09 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P-H]+, Rule of HR True"
+289.04126	980473	"Theoretical m/z 289.041841, Mass diff 0 (0 ppm), Formula C18H10O2P"
+307.05182	1271420	"Theoretical m/z 307.052406, Mass diff 0 (0 ppm), Formula C18H12O3P"
+325.06229	52917632	"Theoretical m/z 325.062971, Mass diff 0 (0 ppm), Formula C18H14O4P"
+326.06903	34838640
+327.07373	5335382
+328.07675	645387
+
+NAME: 1,2-Benzanthraquinone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2588.5
+PRECURSORMZ: 258.0676
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H10O2
+INCHIKEY: LHMRXAIRPKSGDE-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC=CC=C4C3=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 44
+74.01513	253592	"Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02296	368350	"Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+76.0308	188135	"Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+86.01514	153645	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.023	648973	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03079	1620102	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+88.53249	239000
+98.01518	336487
+99.02296	422879	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.03076	2264243
+100.53252	443285
+101.03862	2408269	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+101.54028	436904
+114.53777	375448
+115.03605	142102
+115.05425	159265	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+122.0151	145973
+126.04642	573025
+129.03354	405945	"Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O"
+149.03856	185878	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04637	530582
+152.06201	208017
+163.05411	160977	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+174.04634	717312
+175.05417	433396	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
+176.06194	470496	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+198.04637	454705
+199.0542	738576	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
+200.06201	6428866
+201.06981	4313462	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07762	10460324
+203.0809	1841535
+204.08455	143752
+207.0323	179256
+213.06967	154070	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
+214.07788	171289
+219.08048	502061	"Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
+229.06493	1103506	"Theoretical m/z 229.064798, Mass diff 0 (0.58 ppm), SMILES O=C(C1=CC=CC=C1)C=2C=CC3=CC=CC=C3(C=2), Annotation [C17H12O-3H]+, Rule of HR True"
+230.07265	7278105
+231.07568	1254647
+257.05975	4307219	"Theoretical m/z 257.060255, Mass diff 0 (0 ppm), Formula C18H9O2"
+258.0676	13283367	"Theoretical m/z 258.067536, Mass diff 0 (0.25 ppm), SMILES O=C1C4=CC=CC=C4(C(=O)C=2C3=CC=CC=C3(C=CC1=2)), Annotation [C18H10O2]+, Rule of HR False"
+259.07086	2587442
+260.08316	570557
+
+NAME: 1,4-Chrysenequinone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2717.2
+PRECURSORMZ: 258.0677
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H10O2
+INCHIKEY: UORKIKBNUWJNJF-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=O)C=CC4=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 137
+74.01515	3278	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02612	3386
+77.03861	3768	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+80.06209	4792	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
+81.06993	32332	"Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07775	12325	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+83.08555	26701	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.0934	3265
+85.06485	2416	"Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O"
+86.03626	4571	"Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2"
+87.04413	6853	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+88.03081	22642	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+88.53252	2470
+88.95103	2556
+90.04649	2368	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05428	6993	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06211	10458	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06995	9482	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.07777	4534	"Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
+97.02846	2288	"Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2"
+97.06487	3937	"Theoretical m/z 97.064789, Mass diff 0 (0.84 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+97.10125	2572
+98.03635	5541
+98.07268	9790
+99.0441	7158	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
+99.11689	9091
+100.03079	23271
+100.53252	3939
+101.03867	27288	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+101.54036	6268
+110.10906	10582
+114.06753	2247	"Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
+114.53801	3186
+115.03089	8578
+115.05427	14223	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.0699	17657	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+121.02843	9937	"Theoretical m/z 121.028954, Mass diff 0 (0 ppm), Formula C7H5O2"
+121.1012	6240
+125.09614	4149
+126.04643	9482
+131.05238	2184
+132.02066	3955	"Theoretical m/z 132.021129, Mass diff 0 (0 ppm), Formula C8H4O2"
+133.01356	2533
+134.99283	4448
+135.04422	4387	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
+136.08836	2515
+136.1247	2397
+137.13251	9841
+138.14037	2515
+139.05426	3007	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.14812	2212
+141.0699	6670	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+145.06486	3419	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+145.1012	2427
+148.11206	2731
+150.04652	7339
+153.06985	4894	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.08548	5086	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+159.11679	5442
+162.06763	3860	"Theoretical m/z 162.06808, Mass diff 0 (0 ppm), Formula C10H10O2"
+162.14032	2565
+163.0542	4918	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+163.11168	4083
+164.06187	2397
+165.06985	4655	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+168.09337	2500
+169.06473	5366	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
+170.07242	12476
+171.08038	2940	"Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
+171.11678	3508
+172.08821	4064
+173.13245	2946
+174.04633	8236
+175.05389	6460	"Theoretical m/z 175.054223, Mass diff 0 (1.9 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10-3H]+, Rule of HR True"
+175.07516	5503	"Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
+175.11168	3685
+176.06206	7382	"Theoretical m/z 176.062048, Mass diff 0 (0.07 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10-2H]+, Rule of HR False"
+177.12738	2830
+178.07762	4559	"Theoretical m/z 178.077698, Mass diff 0 (0.44 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10]+, Rule of HR False"
+179.08539	2703	"Theoretical m/z 179.085524, Mass diff 0 (0.75 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10+H]+, Rule of HR True"
+179.1794	2905
+180.18268	3717
+180.98042	4835
+181.10109	2785
+181.19496	4123
+187.0542	2932	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+187.11169	3688
+194.996	2614
+195.0805	2873	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+198.04614	11596
+198.12787	3678
+199.05399	6226	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
+199.11185	5351
+200.06197	76592
+201.06992	48440	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07768	128911
+203.08096	27418
+204.09323	5654
+205.01677	2304
+206.10915	2597
+207.03235	10783
+209.09612	2452
+213.06984	3193	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
+213.0907	2317
+215.08531	4176	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+217.10138	3074
+219.04695	4608	"Theoretical m/z 219.044604, Mass diff -0.003 (0 ppm), Formula C15H7O2"
+219.11705	7117
+223.14821	2720
+225.04291	3668
+229.0015	8442
+229.10136	10767
+230.07266	96917
+231.07567	15542
+238.17177	2473
+240.1821	4130
+248.14314	2253
+250.07758	2433
+250.96765	4310
+254.01652	2566
+254.09647	3238
+257.05963	21060	"Theoretical m/z 257.060255, Mass diff 0 (0 ppm), Formula C18H9O2"
+258.06769	217964	"Theoretical m/z 258.067536, Mass diff 0 (0.6 ppm), SMILES O=C4C=CC(=O)C2=C4(C=CC=1C3=CC=CC=C3(C=CC=12)), Annotation [C18H10O2]+, Rule of HR False"
+259.07089	41866
+260.08344	6072
+260.14337	7176
+265.01996	4316
+266.99927	3709
+267.21103	2943
+277.07785	2359
+281.05121	5193
+289.18036	2342
+327.3045	2206
+361.02582	3270
+377.04804	2287
+400.98465	3401
+405.08231	2328
+
+NAME: Hydroxychrysene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2864.2
+PRECURSORMZ: 244.0883
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12O
+INCHIKEY: VXFDOYXVHRYCGS-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 40
+87.04412	47077
+93.52692	210319
+94.07777	54513	"Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
+94.53471	413348
+95.04919	79184	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08557	77305	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+105.52688	86777
+106.5347	441736
+107.03862	175579
+107.08556	175635	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+107.54251	312084
+108.03384	209789
+108.09335	210543	"Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
+109.10123	47796	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+112.03077	53097
+120.03384	44845
+121.02845	85478
+121.10119	88035	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+122.04386	194897
+163.05409	70383	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+186.04631	42437
+187.05412	216382	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+188.06203	103409
+189.06979	378585	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.07309	61188
+207.03233	89823
+211.0542	143603	"Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7"
+212.0623	72621
+213.06984	906759	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
+214.07307	276009
+215.08551	3386576	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+216.08873	1016365
+217.09672	126624
+224.06209	48883
+242.07272	55682
+243.08073	130991	"Theoretical m/z 243.08099, Mass diff 0 (0 ppm), Formula C18H11O"
+244.08827	3917976	"Theoretical m/z 244.088273, Mass diff 0 (0.01 ppm), SMILES OC1=CC=3C4=CC=CC=C4(C=CC=3(C2=CC=CC=C12)), Annotation [C18H12O]+, Rule of HR False"
+245.09161	766683
+246.095	65155
+281.05118	48472
+
+NAME: 1-Nitronaphthalene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1569.5
+PRECURSORMZ: 173.04709
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H7NO2
+INCHIKEY: RJKGJBPXVHTNJL-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 49
+74.01514	466520	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02299	768987	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.0308	288087	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+77.0386	1021210	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04645	142761	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+85.00732	90807	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01514	299519	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.023	386779	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03082	188166	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03862	999090	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04649	719160	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05429	220228	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+98.01517	447352
+99.02298	272759	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.03081	208825
+101.03865	379570	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+102.04646	685892	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05428	390224	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.02571	101803	"Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
+113.0386	266785	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+114.04648	305592
+115.05427	8722235	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.05759	1253217
+117.05731	603564
+118.04132	490143	"Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
+119.08559	160067
+122.01508	91960
+125.03865	373544	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+126.04643	4718506
+127.05421	3927237	"Theoretical m/z 127.054233, Mass diff 0 (0.18 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True"
+128.06203	758245
+129.0573	2096144	"Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
+130.02879	415992	"Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
+133.06485	248184
+140.0495	169125	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+142.06517	192730	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+143.04918	2620050	"Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
+143.07297	1370969
+144.05254	386947
+145.05222	2768834	"Theoretical m/z 145.052764, Mass diff 0 (0 ppm), Formula C9H7NO"
+146.05557	315754
+146.06812	159294
+155.0603	3414458
+156.06369	436930
+157.05217	164961
+159.06782	90563
+172.03926	364586	"Theoretical m/z 172.039853, Mass diff 0 (0 ppm), Formula C10H6NO2"
+173.04709	4004970	"Theoretical m/z 173.047135, Mass diff 0 (0.26 ppm), SMILES O=[N+]([O-])C2=CC=CC1=CC=CC=C12, Annotation [C10H7NO2]+, Rule of HR False"
+174.05045	437334
+
+NAME: Hydroxyfluoren-9-one
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1751.1
+PRECURSORMZ: 196.0518
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H8O2
+INCHIKEY: QUUNMPSDKIURJD-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=C1)C3=C(C2=O)C(=CC=C3)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 25
+74.01513	141612	"Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
+83.04919	116326	"Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O"
+83.08556	134022
+84.02828	149099
+85.00732	112940	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01514	295574	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02299	405326	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03081	233943	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03863	392539	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+98.01518	211081
+110.01516	104619
+111.02296	123043	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
+113.0386	640891	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+114.04644	319678
+137.03865	307633	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+138.04645	308922
+139.05424	6177216	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.062	2336322
+141.06532	228447
+167.04915	425739	"Theoretical m/z 167.049142, Mass diff 0 (0.05 ppm), SMILES OC1=CC=CC(=C1)C=2C=CC=CC=2, Annotation [C12H10O-3H]+, Rule of HR True"
+168.05692	7280965
+169.06026	1047974
+196.0518	10461173	"Theoretical m/z 196.051881, Mass diff 0 (0.41 ppm), SMILES O=C2C1=CC=CC=C1C=3C=CC=C(O)C2=3, Annotation [C13H8O2]+, Rule of HR False"
+196.11925	421679
+197.0551	1527041
+
+NAME: 1,4-Naphthoquinone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1371.5
+PRECURSORMZ: 158.0362
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H6O2
+INCHIKEY: FRASJONUBLZVQX-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=O)C=CC(=O)C2=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 51
+74.01514	162609	"Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02299	148183	"Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+76.03079	574205	"Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.0386	301361	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04645	85976	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+81.06994	48045
+85.00732	25897	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.06484	27189
+86.01513	39775	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+86.10457	30267
+87.023	45013	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.03863	33725	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+97.10125	37902
+98.01514	44575
+98.07268	44641
+98.10906	39313
+101.03866	48142	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+102.04646	2018102	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05426	537011	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.0257	979188	"Theoretical m/z 104.025664, Mass diff 0 (0.35 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-2H]+, Rule of HR False"
+105.06994	297737
+113.05973	29410
+114.04648	27191
+115.05426	168036	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0621	30968
+117.06989	46295
+118.07771	23328
+128.06209	68633
+129.06988	181631
+130.04138	1310711	"Theoretical m/z 130.041312, Mass diff 0 (0.52 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-2H]+, Rule of HR False"
+131.04918	1218637	"Theoretical m/z 131.049137, Mass diff 0 (0.33 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-H]+, Rule of HR True"
+132.05701	367864
+133.01363	34708
+133.06482	31888
+139.05421	26310
+141.06988	298931
+142.07773	39734
+152.06203	44872
+153.06982	61986
+155.08554	76393
+156.09334	247604
+157.02838	91001	"Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2"
+157.10118	139745
+158.03619	2234395	"Theoretical m/z 158.036225, Mass diff 0 (0.22 ppm), SMILES O=C1C=CC(=O)C2=CC=CC=C12, Annotation [C10H6O2]+, Rule of HR False"
+159.03957	366073
+159.11679	24310
+160.05182	1480534
+161.05524	159774
+174.14027	39633
+176.04669	28529
+207.03233	23485
+
+NAME: 2-Methylnaphthalene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1270.2
+PRECURSORMZ: 142.077
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H10
+INCHIKEY: QIMMUPPBPVKWKM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC2=CC=CC=C2C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+81.06955	44240	"Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+86.01467	47419	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+86.10411	66829
+87.02258	64063	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.03818	194880	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+98.01475	40447
+113.03805	88738	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
+115.0537	1565952	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.05704	134729
+126.04575	49839
+139.05359	500853	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+140.05696	87652
+141.0692	4024901	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
+142.077	3680908	"Theoretical m/z 142.077698, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C=C(C=CC2(=C1))C, Annotation [C11H10]+, Rule of HR False"
+143.08035	407350
+207.03137	49345
+
+NAME: 1-Methylnaphthalene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1286.6
+PRECURSORMZ: 142.077
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H10
+INCHIKEY: QPUYECUOLPXSFR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC=CC2=CC=CC=C12
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 13
+86.01471	55460	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02255	63785	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.03819	213185	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+113.03806	89308	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
+114.04584	45599
+115.0537	1789221	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.05703	186878
+126.04581	66149
+139.05357	538932	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+140.05687	96504
+141.0692	4443998	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
+142.077	3888514	"Theoretical m/z 142.077698, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10]+, Rule of HR False"
+143.08035	433165
+
+NAME: 2,6-Dimethylnaphthalene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1381.9
+PRECURSORMZ: 156.09256
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H12
+INCHIKEY: QHJMFSMPSZREIF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC2=CC=CC=C2C(=C1)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 36
+75.02259	27659	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03044	147908	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+77.03824	83926	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+85.1008	53118	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+89.03818	47892	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+95.08513	23008	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+98.03577	18878
+99.11639	23415
+102.04602	36409	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+113.03801	25895	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
+115.05371	368988	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.05711	53059
+117.06933	37794	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
+119.08501	30904	"Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11"
+126.04583	33643
+127.05357	50578
+128.06145	271560	"Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
+129.06926	72531	"Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True"
+135.11618	33652
+139.05357	180191	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+140.05699	33442
+141.0692	1722319	"Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
+142.07254	200888
+143.08485	20275	"Theoretical m/z 143.085524, Mass diff 0.001 (4.71 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10+H]+, Rule of HR True"
+150.02603	37914
+151.0535	52266	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
+152.0613	299468
+153.06909	362445	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+154.07686	107513
+155.08476	642545	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
+156.09256	1710351
+157.09598	211240
+169.06392	17560
+174.13937	26427
+207.03134	17660
+400.98212	37498
+
+NAME: 1,3-Dimethylnaphthalene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1395.4
+PRECURSORMZ: 156.09258
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H12
+INCHIKEY: SDDBCEWUYXVGCQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C2C=CC=C(C2=CC=C1)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 44
+70.07742	281278	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.08522	310258	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+76.03046	89541	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+77.03825	55801	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05391	55147	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+82.07738	115451	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+83.08518	271458	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.09304	302050	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+85.06448	20893
+85.10081	734397	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+86.01477	19986	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+86.10413	51629
+89.0382	42077	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+96.09295	71952	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
+97.10079	554008	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+98.10859	115823
+99.1164	44544
+102.04597	28699	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+111.11635	35661
+115.05373	378772	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.05704	45071
+117.06934	27454	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
+119.08499	53271	"Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11"
+121.06427	15459
+124.12412	15234
+125.1319	25526
+126.04584	23926
+126.13976	95029
+127.05366	26189	"Theoretical m/z 127.054233, Mass diff 0.001 (4.51 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True"
+128.06146	196664	"Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
+129.06928	86135	"Theoretical m/z 129.069883, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True"
+139.0536	114306	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+141.0692	1498782	"Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
+142.07256	165959
+150.026	36802
+151.02328	32491
+152.0613	175193
+153.06915	227183	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+154.07687	79056
+155.08476	261948	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
+156.09258	1035290	"Theoretical m/z 156.093354, Mass diff 0.001 (4.96 ppm), SMILES C2=CC=1C(=CC=CC=1C)C(=C2)C, Annotation [C12H12]+, Rule of HR False"
+157.09595	147243
+192.18619	29512
+207.03134	24970
+
+NAME: 1,4-Dimethylnaphthalene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1414.3
+PRECURSORMZ: 156.09256
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H12
+INCHIKEY: YGYNBBAUIYTWBF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC2=C(C=C1)C=C(C=C2)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 25
+75.02264	28280	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03045	75158	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+77.03826	37965	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+85.10081	114562	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+86.10413	29188
+87.02254	35303	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.03821	54987	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+102.04598	42600	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+115.0537	561257	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.05705	49588
+126.04581	59336
+127.05366	62254	"Theoretical m/z 127.054233, Mass diff 0.001 (4.51 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8-H]+, Rule of HR True"
+128.06146	316268	"Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8]+, Rule of HR False"
+129.06926	155068	"Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8+H]+, Rule of HR True"
+139.05359	86941	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+141.0692	2618273	"Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C=1C=CC=2C=C(C=CC=2(C=1))C, Annotation [C11H10-H]+, Rule of HR True"
+142.07259	292109
+150.04565	40194
+151.05353	38707	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
+152.0613	222595
+153.06912	314230	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+154.07695	129710
+155.08475	213144	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
+156.09256	1084856
+157.09592	141546
+
+NAME: 1,5-Dimethylnaphthalene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1418
+PRECURSORMZ: 156.09253
+PRECURSORTYPE: [M-CH3]+.
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H12
+INCHIKEY: APQSQLNWAIULLK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC=C(C2=CC=CC=C12)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 42
+70.07739	18450	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.0852	30751	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+76.03043	154737	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+76.5321	23824
+77.03824	102126	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05389	16173	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+81.06955	18259	"Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07736	199696	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+83.08517	308718	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.09302	81900	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+85.1008	48045	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+87.02254	20687	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.0382	36063	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+99.11639	31420
+102.04595	26679	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+113.03802	19299	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
+115.0537	305084	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.05704	37400
+117.06933	25547	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
+126.04579	41145
+127.05359	34876
+128.06145	185979	"Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
+129.06926	57670	"Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True"
+132.09283	21056	"Theoretical m/z 132.0939, Mass diff 0.001 (0 ppm), Formula C10H12"
+139.05356	162189	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+140.05701	30934
+141.06918	1149178	"Theoretical m/z 141.069873, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
+142.07256	143194
+143.08472	34383
+145.06404	26948
+150.04575	27910
+151.05347	54367	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
+152.0613	283532
+153.06908	367309	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+154.0769	81001
+155.08472	591765	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
+156.09253	1513867
+157.09587	193738
+159.11597	41362
+169.06387	27472
+179.05945	21372
+253.01535	22375
+
+NAME: 1,2-Dimethylnaphthalene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1432
+PRECURSORMZ: 156.09256
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H12
+INCHIKEY: QNLZIZAQLLYXTC-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C2=CC=CC=C2C=C1)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 32
+75.02263	16910	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03045	48687	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+77.03825	29273	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.0461	22203	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+87.02254	25879	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.03819	23120	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04604	18055	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+98.10857	27886
+111.11634	24652
+113.03799	21354	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
+115.0537	332081	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.05702	41405
+120.09281	19872
+126.04585	33431
+127.05359	15987
+128.06146	134628	"Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
+129.06923	30601
+133.10056	29540	"Theoretical m/z 133.101725, Mass diff 0.001 (0 ppm), Formula C10H13"
+139.05356	47243	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+140.05695	16976
+141.06918	1423198	"Theoretical m/z 141.069873, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
+142.07254	170376
+150.02592	20850
+151.02338	30021
+151.05344	26329	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
+152.06128	138216
+153.06908	163300	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+155.08472	191231	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
+156.09256	660211
+157.09598	84252
+225.04181	26777
+227.0211	17072
+
+NAME: 1,8-Dimethylnaphthalene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1452.8
+PRECURSORMZ: 156.09254
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H12
+INCHIKEY: XAABPYINPXYOLM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C2C(=CC=CC2=CC=C1)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 34
+71.08521	34697	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+75.02265	32928	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03043	227511	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+76.53211	39760
+77.03825	128788	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+84.09303	49757	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+85.1008	49226	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+87.02254	41516	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.0382	63236	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+98.10859	35998
+102.04598	42781	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+113.03807	33469	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
+115.05372	625424	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.05705	75735
+126.04582	68910
+127.0536	65767	"Theoretical m/z 127.054233, Mass diff 0.001 (4.98 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True"
+128.06145	296686	"Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
+129.06926	148084	"Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True"
+135.11623	25714
+139.05357	212772	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+140.06151	46108
+141.0692	2568076	"Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
+142.07256	303407
+145.10054	63073	"Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13"
+150.04568	72583
+151.05348	90837	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
+152.06131	505871
+153.06909	646457	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+154.0769	157701
+155.08473	705822	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
+156.09254	2096348
+157.09592	266269
+169.06392	45131
+179.05951	30854
+
+NAME: 7,12-Dimethylbenz[a]anthracene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2819.7
+PRECURSORMZ: 256.1235
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H16
+INCHIKEY: ARSRBNBHOADGJU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 56
+84.09302	44874	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+93.52644	41870
+94.53421	69040
+100.03033	53251
+101.03818	85749	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+106.53419	95282
+107.54205	50144
+112.03021	107460
+113.03803	365730	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
+113.53976	85517
+114.04592	97579
+118.53413	173837
+119.03583	80103
+119.08495	76773	"Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11"
+119.54194	748667
+120.04584	417932
+120.54748	109608
+125.03799	174076	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
+125.53972	45009
+126.04582	331602
+126.54748	95571
+127.05364	216975	"Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7"
+127.55535	40634
+128.06143	85548	"Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
+133.04108	180450
+133.54276	38966
+187.05333	39058	"Theoretical m/z 187.054775, Mass diff 0.001 (0 ppm), Formula C15H7"
+189.06879	43220	"Theoretical m/z 189.070425, Mass diff 0.001 (0 ppm), Formula C15H9"
+200.06111	41458
+202.07666	56767
+207.03134	121316
+211.00746	40748
+213.06863	83013	"Theoretical m/z 213.070425, Mass diff 0.001 (0 ppm), Formula C17H9"
+215.08434	120370	"Theoretical m/z 215.086075, Mass diff 0.001 (0 ppm), Formula C17H11"
+224.06088	87081
+226.07658	386192
+227.03868	91324
+228.09245	86886
+229.10039	79651	"Theoretical m/z 229.101179, Mass diff 0.001 (3.44 ppm), SMILES C3=CC=C4C=C2C(C=CC1=CC=CC=C12)=CC4(=C3), Annotation [C18H12+H]+, Rule of HR True"
+237.0687	231618	"Theoretical m/z 237.070425, Mass diff 0.001 (0 ppm), Formula C19H9"
+238.07729	120029
+239.08438	2189590	"Theoretical m/z 239.086075, Mass diff 0.001 (0 ppm), Formula C19H11"
+240.09297	962568
+241.10016	2687882	"Theoretical m/z 241.101169, Mass diff 0.001 (4.19 ppm), SMILES C1=CC=C4C(=C1)C=CC3=CC2=CC=CC=C2C(=C34)C, Annotation [C19H14-H]+, Rule of HR True"
+242.10338	549457
+243.10677	55507
+248.06087	43272
+250.0766	292548
+251.07977	71353
+252.09218	502862
+253.10005	176108
+254.10802	54153
+255.11569	538998	"Theoretical m/z 255.117375, Mass diff 0.001 (0 ppm), Formula C20H15"
+256.12347	3696712	"Theoretical m/z 256.124665, Mass diff 0.001 (4.67 ppm), SMILES C1=CC=C2C(=C1)C=CC=4C2=C(C3=CC=CC=C3C=4C)C, Annotation [C20H16]+, Rule of HR False"
+257.12677	762017
+258.13043	71129
+
+NAME: 2,4-D butyl ester
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1696.6
+PRECURSORMZ: 277.03479
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H14Cl2O3
+INCHIKEY: UQMRAFJOBWOFNS-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 71
+72.98399	280016	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01512	739952	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02296	890446	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.0386	262796	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+82.945	237399	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+83.97619	262549
+84.984	459258	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.96327	517055	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
+86.99966	230944	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+93.03357	256242	"Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O"
+93.06996	292013	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+96.98403	407852	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.99183	287675
+98.99963	331255	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+106.94502	244617	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+108.98401	2997934	"Theoretical m/z 108.983957, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99181	474163
+110.98105	914913
+110.99963	2284377	"Theoretical m/z 110.999607, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+112.00745	700441
+112.99664	607906
+114.0045	181482
+125.98669	364185
+126.99452	278984	"Theoretical m/z 126.994526, Mass diff 0 (0.04 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
+128.00236	493726
+129.01018	480966	"Theoretical m/z 129.010176, Mass diff 0 (0.03 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO+H]+, Rule of HR True"
+132.96066	1944574	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+134.95769	1230944
+136.95476	198017
+139.00575	2145321	"Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2"
+140.00913	203534
+141.00279	855418
+142.98944	225127	"Theoretical m/z 142.989982, Mass diff 0 (0 ppm), Formula C6H4ClO2"
+144.96059	767387	"Theoretical m/z 144.960636, Mass diff 0 (0.32 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
+145.96846	192102
+146.97626	2155512	"Theoretical m/z 146.976286, Mass diff 0 (0.18 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True"
+147.9796	194420
+148.97333	1144406
+150.02663	183575
+150.97038	165562
+155.99719	412644
+160.95552	1342911	"Theoretical m/z 160.955555, Mass diff 0 (0.22 ppm), SMILES OC=1C=CC(=CC=1Cl)Cl, Annotation [C6H4Cl2O-H]+, Rule of HR True"
+161.96332	7557064
+162.95254	1492248
+163.96033	4911431
+164.96372	522095
+165.95741	787059
+172.96675	2544409
+173.96996	199556
+174.97108	7107826	"Theoretical m/z 174.971195, Mass diff 0 (0.66 ppm), SMILES O(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C7H6Cl2O-H]+, Rule of HR True"
+175.97893	1542595
+176.96816	3867430
+177.97598	908012
+178.9652	605115
+183.99214	641692
+184.99992	16328618	"Theoretical m/z 185.000003, Mass diff 0 (0.45 ppm), SMILES O=C(O)COC1=CC=C(C=C1)Cl, Annotation [C8H7ClO3-H]+, Rule of HR True"
+186.00324	1614128
+186.99692	5257593	"Theoretical m/z 186.995067, Mass diff -0.002 (0 ppm), Formula C11H4ClO"
+188.00026	449256
+219.96883	2690380
+220.9722	232364
+221.96587	1754729
+223.96291	285691
+241.06258	1361299	"Theoretical m/z 241.062595, Mass diff 0 (0.06 ppm), SMILES O=C(OCCCC)COC1=CC=C(C=C1)Cl, Annotation [C12H15ClO3-H]+, Rule of HR True"
+242.06593	174547
+243.05969	431403
+276.03146	6308882	"Theoretical m/z 276.031464, Mass diff 0 (0.02 ppm), SMILES O=C(OCCCC)COC=1C=CC(=CC=1Cl)Cl, Annotation [C12H14Cl2O3]+, Rule of HR False"
+277.03479	827136
+278.02847	4101512
+279.03183	541891
+280.02557	670761
+
+NAME: Chlorferone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2275.4
+PRECURSORMZ: 210.1277
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H7ClO3
+INCHIKEY: ODZHLDRQCZXQFQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)O)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 18
+90.0402	131293
+92.06209	125815
+115.05425	57718	"Theoretical m/z 115.054223, Mass diff 0 (0.23 ppm), SMILES C=C(C1=CC=CC=C1)C, Annotation [C9H10-3H]+, Rule of HR True"
+167.07295	147980
+168.08072	119610
+169.08867	77651
+181.08403	77903
+182.09634	189630
+193.08867	71065
+194.09638	320614
+195.10417	248704
+208.11217	54751
+209.12	126899
+210.12767	4420062
+211.13098	707945
+212.13423	49401
+281.21387	379867
+282.2171	84269
+
+NAME: Carbofuran phenol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1292.2
+PRECURSORMZ: 164.0831
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H12O2
+INCHIKEY: WJGPNUBJBMCRQH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(CC2=C(O1)C(=CC=C2)O)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 45
+77.03859	1498345	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04644	678582	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05426	516343	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+81.06992	132229	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+89.03861	280178	"Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05427	2556857	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.06207	329393	"Theoretical m/z 92.062051, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8]+, Rule of HR False"
+93.06993	1213811	"Theoretical m/z 93.069876, Mass diff 0 (0.58 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
+94.04137	1460664	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04918	667801	"Theoretical m/z 95.049141, Mass diff 0 (0.41 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08555	663185	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+102.04642	355470	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05424	4203378	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.05759	422119
+105.03352	457077	"Theoretical m/z 105.033494, Mass diff 0 (0.24 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True"
+106.04134	155068	"Theoretical m/z 106.041319, Mass diff 0 (0.19 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-2H]+, Rule of HR False"
+107.04916	1389070	"Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05697	213246	"Theoretical m/z 108.056969, Mass diff 0 (0.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O]+, Rule of HR False"
+110.03627	465786	"Theoretical m/z 110.036233, Mass diff 0 (0.34 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False"
+115.05424	1217845	"Theoretical m/z 115.054229, Mass diff 0 (0.1 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
+116.06208	272820	"Theoretical m/z 116.062054, Mass diff 0 (0.23 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
+117.06988	1839836	"Theoretical m/z 117.069879, Mass diff 0 (0.01 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
+118.07769	716669
+119.08556	537274	"Theoretical m/z 119.085529, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-H]+, Rule of HR True"
+121.0648	4498169	"Theoretical m/z 121.064794, Mass diff 0 (0.05 ppm), SMILES O2C=1C=CC=CC=1CC2, Annotation [C8H8O+H]+, Rule of HR True"
+122.03622	3051862	"Theoretical m/z 122.036231, Mass diff 0 (0.09 ppm), SMILES OC1=CC=CC(=C1(O))C, Annotation [C7H8O2-2H]+, Rule of HR False"
+122.06814	386597
+123.04401	3124574	"Theoretical m/z 123.044056, Mass diff 0 (0.37 ppm), SMILES OC1=CC=CC(=C1(O))C, Annotation [C7H8O2-H]+, Rule of HR True"
+124.04749	408478
+129.06985	120172	"Theoretical m/z 129.069869, Mass diff 0 (0.15 ppm), SMILES C=1C=CC(=CC=1)CC(C)C, Annotation [C10H14-5H]+, Rule of HR True"
+131.04916	4808452	"Theoretical m/z 131.049142, Mass diff 0 (0.14 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True"
+132.0525	579684
+134.03618	167471	"Theoretical m/z 134.036231, Mass diff 0 (0.38 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2-2H]+, Rule of HR False"
+135.04404	620262	"Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2-H]+, Rule of HR True"
+135.08043	244393	"Theoretical m/z 135.080442, Mass diff 0 (0.09 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True"
+136.0519	268958	"Theoretical m/z 136.051881, Mass diff 0 (0.14 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2]+, Rule of HR False"
+145.06476	1355467	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+146.0726	754030	"Theoretical m/z 146.072623, Mass diff 0 (0.16 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
+147.0804	1535276	"Theoretical m/z 147.080448, Mass diff 0 (0.32 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-H]+, Rule of HR True"
+148.05179	274697	"Theoretical m/z 148.051886, Mass diff 0 (0.65 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False"
+149.05963	9142659	"Theoretical m/z 149.059711, Mass diff 0 (0.54 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True"
+150.06297	829935
+163.07532	318554	"Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2"
+164.0831	12008478	"Theoretical m/z 164.083176, Mass diff 0 (0.47 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2]+, Rule of HR False"
+165.08644	1301061
+
+NAME: Diazinone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1791
+PRECURSORMZ: 304.09879
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H21N2O3PS
+INCHIKEY: FHIVAFMUCKRCQO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 88
+77.03818	39241	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04603	38351	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+81.06947	35469
+82.05214	62772	"Theoretical m/z 82.052548, Mass diff 0 (4.97 ppm), SMILES N=C(N)C(C)C, Annotation [C4H10N2-4H]+, Rule of HR False"
+84.04399	364196	"Theoretical m/z 84.044391, Mass diff 0 (4.77 ppm), SMILES N=C(O)C=CC, Annotation [C4H7NO-H]+, Rule of HR True"
+85.10076	175203	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+86.00547	56395	"Theoretical m/z 86.006445, Mass diff 0 (0 ppm), Formula C3H4NS"
+93.04429	283679	"Theoretical m/z 93.044727, Mass diff 0 (4.7 ppm), SMILES N=1C=NC(=CC=1)C, Annotation [C5H6N2-H]+, Rule of HR True"
+94.04752	72840
+96.0928	53939	"Theoretical m/z 96.0939, Mass diff 0.001 (0 ppm), Formula C7H12"
+98.03574	39923	"Theoretical m/z 98.03709, Mass diff 0.001 (0 ppm), Formula CH9NO2P"
+100.02103	36450	"Theoretical m/z 100.022095, Mass diff 0.001 (0 ppm), Formula C4H6NS"
+102.04596	40179	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+105.06934	36874	"Theoretical m/z 105.070425, Mass diff 0.001 (0 ppm), Formula C8H9"
+107.04859	88664
+109.0101	134575	"Theoretical m/z 109.011196, Mass diff 0.001 (0 ppm), Formula C6H5S"
+109.03906	70684
+110.0179	98039	"Theoretical m/z 110.019332, Mass diff 0.001 (0 ppm), Formula C2H9NPS"
+118.07703	58708	"Theoretical m/z 118.078561, Mass diff 0.001 (0 ppm), Formula C5H13NP"
+119.05978	58807	"Theoretical m/z 119.060373, Mass diff 0.001 (4.98 ppm), SMILES N1=CC=CN=C1C(C)C, Annotation [C7H10N2-3H]+, Rule of HR True"
+120.05637	32300	"Theoretical m/z 120.057515, Mass diff 0.001 (0 ppm), Formula C8H8O"
+120.95011	36321	"Theoretical m/z 120.951312, Mass diff 0.001 (0 ppm), Formula C2H2O2PS"
+121.06419	55834	"Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
+123.11616	40691	"Theoretical m/z 123.117375, Mass diff 0.001 (0 ppm), Formula C9H15"
+124.06247	963407
+125.06581	151026
+133.07533	97529	"Theoretical m/z 133.076573, Mass diff 0.001 (0 ppm), Formula C8H9N2"
+134.08314	228672
+135.09094	602628
+136.09874	54139
+137.07019	3143761
+138.07352	443239
+140.03957	67361	"Theoretical m/z 140.038139, Mass diff -0.002 (0 ppm), Formula C3H10NO3S"
+147.09082	129058	"Theoretical m/z 147.092223, Mass diff 0.001 (0 ppm), Formula C9H11N2"
+148.05109	41912	"Theoretical m/z 148.052429, Mass diff 0.001 (0 ppm), Formula C9H8O2"
+149.07004	68635	"Theoretical m/z 149.071488, Mass diff 0.001 (0 ppm), Formula C8H9N2O"
+149.10649	32301	"Theoretical m/z 149.107873, Mass diff 0.001 (0 ppm), Formula C9H13N2"
+151.08571	557692
+152.06122	38991
+152.09352	767344
+153.1013	892545
+154.10469	181930
+156.9865	53409	"Theoretical m/z 156.987697, Mass diff 0.001 (0 ppm), Formula C6H6OPS"
+161.10632	63700	"Theoretical m/z 161.107873, Mass diff 0.001 (0 ppm), Formula C10H13N2"
+162.11423	336056	"Theoretical m/z 162.113018, Mass diff -0.002 (0 ppm), Formula C7H16NO3"
+163.12201	371687	"Theoretical m/z 163.123523, Mass diff 0.001 (0 ppm), Formula C10H15N2"
+164.12987	198059	"Theoretical m/z 164.128668, Mass diff -0.002 (0 ppm), Formula C7H18NO3"
+165.06894	48929
+165.10121	53263	"Theoretical m/z 165.102788, Mass diff 0.001 (0 ppm), Formula C9H13N2O"
+166.04349	37830	"Theoretical m/z 166.045547, Mass diff 0.002 (0 ppm), Formula C5H13NOPS"
+167.06277	182059	"Theoretical m/z 167.060923, Mass diff -0.002 (0 ppm), Formula C11H7N2"
+168.0706	80588	"Theoretical m/z 168.068748, Mass diff -0.002 (0 ppm), Formula C11H8N2"
+179.11682	2835299	"Theoretical m/z 179.118438, Mass diff 0.001 (0 ppm), Formula C10H15N2O"
+180.12015	516586
+181.06375	46647	"Theoretical m/z 181.064688, Mass diff 0 (0 ppm), Formula C5H13N2O3S"
+181.12334	46620
+183.03067	150749	"Theoretical m/z 183.032339, Mass diff 0.001 (0 ppm), Formula C7H8N2O2P"
+195.09395	159379	"Theoretical m/z 195.093877, Mass diff -0.001 (0 ppm), Formula C11H16OP"
+197.0463	36987	"Theoretical m/z 197.047989, Mass diff 0.001 (0 ppm), Formula C8H10N2O2P"
+199.0619	1443884	"Theoretical m/z 199.063639, Mass diff 0.001 (0 ppm), Formula C8H12N2O2P"
+201.07204	54303	"Theoretical m/z 201.071427, Mass diff -0.001 (0 ppm), Formula C6H18O3PS"
+208.03038	78633
+215.05679	399816
+216.04695	378594
+217.08902	54073
+220.0054	71227
+227.09311	795228
+228.09648	110666
+231.0339	258107
+233.01314	242301
+233.06741	55761
+234.01662	53648
+243.08798	84871
+247.02861	104826
+248.03664	348169
+248.98703	35499	"Theoretical m/z 248.98876, Mass diff 0.001 (0 ppm), Formula C10H6N2O2PS"
+249.03967	71709
+249.86086	33676
+250.03235	36632
+259.06516	74975	"Theoretical m/z 259.066455, Mass diff 0.001 (5 ppm), SMILES N1=C(OP(OCC)=S)C=C(N=C1C(C)C)C, Annotation [C10H17N2O2PS-H]+, Rule of HR True"
+261.04431	129892
+276.06769	619807
+277.07089	49960
+278.06335	43215
+289.07553	176082
+304.09879	581911
+305.10251	79613
+306.09433	42823
+
+NAME: Dimethachlor
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1854.5
+PRECURSORMZ: 224.08272
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H18ClNO2
+INCHIKEY: SCCDDNKJYDZXMM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 30
+77.03824	8442972	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04609	2315382	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05389	6660066	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+90.04605	1787125	"Theoretical m/z 90.046401, Mass diff 0 (3.89 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
+103.05378	6729045	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06944	8433654	"Theoretical m/z 105.069873, Mass diff 0 (4.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+107.08506	1752862	"Theoretical m/z 107.085524, Mass diff 0 (4.33 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10+H]+, Rule of HR True"
+115.05373	2485854	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.05676	19419684	"Theoretical m/z 117.057301, Mass diff 0.001 (4.62 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
+118.06455	8182638	"Theoretical m/z 118.065126, Mass diff 0.001 (4.88 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+119.07242	3736834	"Theoretical m/z 119.072951, Mass diff 0.001 (4.46 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-2H]+, Rule of HR False"
+120.08023	5080055	"Theoretical m/z 120.080776, Mass diff 0.001 (4.55 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
+121.08803	2571292	"Theoretical m/z 121.088601, Mass diff 0.001 (4.71 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N]+, Rule of HR False"
+130.06458	6459326	"Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
+131.0724	6767939	"Theoretical m/z 131.072949, Mass diff 0.001 (4.19 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-4H]+, Rule of HR False"
+132.08022	31652142	"Theoretical m/z 132.080774, Mass diff 0.001 (4.19 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-3H]+, Rule of HR True"
+133.08806	7151473	"Theoretical m/z 133.088599, Mass diff 0.001 (4.05 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
+134.09578	169367808	"Theoretical m/z 134.096424, Mass diff 0.001 (4.8 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"
+135.09906	16731885
+144.08011	1852855	"Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N"
+146.09572	4247811	"Theoretical m/z 146.096429, Mass diff 0.001 (4.85 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
+148.07492	31507712
+149.07829	2681920
+174.09047	6755013	"Theoretical m/z 174.091333, Mass diff 0.001 (4.96 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
+197.05917	54084204
+198.0625	5111944
+199.0562	17760524	"Theoretical m/z 199.052582, Mass diff -0.004 (0 ppm), Formula C10H12ClO2"
+206.11658	6749418	"Theoretical m/z 206.117557, Mass diff 0.001 (4.74 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)CCOC, Annotation [C12H17NO2-H]+, Rule of HR True"
+210.067	11076976	"Theoretical m/z 210.068012, Mass diff 0.001 (4.82 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)C)CCl, Annotation [C11H14ClNO-H]+, Rule of HR True"
+212.06403	2246256
+
+NAME: Alachlor
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1889.5
+PRECURSORMZ: 269.11649
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H20ClNO2
+INCHIKEY: XCSGPAVHZFQHGE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 69
+77.03823	7568278	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04607	1958012	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05389	3875013	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+89.03818	4174972	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04605	4008230	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+94.04094	5450376	"Theoretical m/z 94.041313, Mass diff 0 (-3.97 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+102.04598	1895666	"Theoretical m/z 102.046398, Mass diff 0 (4.1 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-4H]+, Rule of HR False"
+103.05379	6671387	"Theoretical m/z 103.054223, Mass diff 0 (4.21 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.04901	2498066	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
+105.06945	5419889	"Theoretical m/z 105.069873, Mass diff 0 (4.03 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True"
+106.06464	1414291	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+115.05373	12298480	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0615	4195534	"Theoretical m/z 116.062054, Mass diff 0.001 (4.77 ppm), SMILES C1=CC(=CC(=C1)CC)C, Annotation [C9H12-4H]+, Rule of HR False"
+117.05676	23782030	"Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N"
+118.06455	20299488	"Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N"
+119.0724	4996824	"Theoretical m/z 119.073499, Mass diff 0.001 (0 ppm), Formula C8H9N"
+120.08023	4894228	"Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N"
+121.06421	1494066	"Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
+128.06145	6101180	"Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
+129.06926	2647663	"Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9"
+130.06456	23158292	"Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
+131.07236	14648666	"Theoretical m/z 131.073499, Mass diff 0.001 (0 ppm), Formula C9H9N"
+132.08017	31843550	"Theoretical m/z 132.081324, Mass diff 0.001 (0 ppm), Formula C9H10N"
+133.08353	5109560
+134.0958	1855436	"Theoretical m/z 134.096974, Mass diff 0.001 (0 ppm), Formula C9H12N"
+142.06447	2507172	"Theoretical m/z 142.065674, Mass diff 0.001 (0 ppm), Formula C10H8N"
+143.0723	4522454	"Theoretical m/z 143.073499, Mass diff 0.001 (0 ppm), Formula C10H9N"
+144.08009	9888587	"Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N"
+145.08788	5190496	"Theoretical m/z 145.088604, Mass diff 0.001 (4.99 ppm), SMILES NC1=C(C=CC=C1CC)CC, Annotation [C10H15N-4H]+, Rule of HR False"
+146.0957	30555928	"Theoretical m/z 146.096429, Mass diff 0.001 (4.99 ppm), SMILES NC1=C(C=CC=C1CC)CC, Annotation [C10H15N-3H]+, Rule of HR True"
+147.10348	13604467
+148.11131	13066212
+149.09532	3240290	"Theoretical m/z 149.09664, Mass diff 0.001 (0 ppm), Formula C10H13O"
+156.07997	1549189	"Theoretical m/z 156.081324, Mass diff 0.001 (0 ppm), Formula C11H10N"
+158.09567	10184530	"Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N"
+159.10347	4369316	"Theoretical m/z 159.104244, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=C(NC)C(=C1)CC)CC, Annotation [C11H17N-4H]+, Rule of HR False"
+160.11125	102146440	"Theoretical m/z 160.112069, Mass diff 0.001 (5.12 ppm), SMILES C1=CC(=C(NC)C(=C1)CC)CC, Annotation [C11H17N-3H]+, Rule of HR True"
+161.11459	16693021
+162.12688	14955401
+163.13023	1527220
+170.09555	3598487	"Theoretical m/z 170.096974, Mass diff 0.001 (0 ppm), Formula C12H12N"
+171.10333	1876378
+172.11116	9023941	"Theoretical m/z 172.112624, Mass diff 0.001 (0 ppm), Formula C12H14N"
+173.11456	2522516
+174.09044	7379640
+175.09827	3954910
+176.10611	2257050	"Theoretical m/z 176.106983, Mass diff 0.001 (4.96 ppm), SMILES O=CNC1=C(C=CC=C1CC)CC, Annotation [C11H15NO-H]+, Rule of HR True"
+186.09042	6103910	"Theoretical m/z 186.091889, Mass diff 0.001 (0 ppm), Formula C12H12NO"
+188.106	75334808
+189.1093	9382458
+190.12161	8082673
+194.07208	2682088	"Theoretical m/z 194.073165, Mass diff 0.001 (0 ppm), Formula C14H10O"
+196.06903	1382105
+202.12161	15767341
+203.12505	2163468
+206.0721	15590050	"Theoretical m/z 206.073652, Mass diff 0.001 (0 ppm), Formula C12H13ClN"
+207.07539	2874923
+208.0692	7238454
+210.06715	1062715
+222.06699	1563068	"Theoretical m/z 222.068017, Mass diff 0.001 (4.63 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)C)C)CCl, Annotation [C12H16ClNO-3H]+, Rule of HR True"
+224.08256	12096892	"Theoretical m/z 224.083667, Mass diff 0.001 (4.94 ppm), SMILES O=C(NC1=C(C=CC=C1CC)CC)CCl, Annotation [C12H16ClNO-H]+, Rule of HR True"
+225.08577	1165887
+226.07964	4349614
+234.1477	3188662	"Theoretical m/z 234.148853, Mass diff 0.001 (4.92 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)CC)COC)C, Annotation [C14H21NO2-H]+, Rule of HR True"
+237.09036	10079488
+238.09837	13630332	"Theoretical m/z 238.099323, Mass diff 0.001 (4 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)CC)C)CCl, Annotation [C13H18ClNO-H]+, Rule of HR True"
+239.08743	5229282	"Theoretical m/z 239.083882, Mass diff -0.004 (0 ppm), Formula C13H16ClO2"
+240.09541	4476980
+269.11649	1079541	"Theoretical m/z 269.117707, Mass diff 0.001 (4.52 ppm), SMILES O=C(N(C=1C(=CC=CC=1CC)CC)COC)CCl, Annotation [C14H20ClNO2]+, Rule of HR False"
+
+NAME: Chlorpyrifos
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1977.2
+PRECURSORMZ: 319.93759
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11Cl3NO3PS
+INCHIKEY: SBPBAQFWLVIOKP-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 107
+78.93982	1585800	"Theoretical m/z 78.940747, Mass diff 0 (0 ppm), Formula OPS"
+79.92519	1243390
+80.91537	1744961
+80.9732	1692867	"Theoretical m/z 80.974156, Mass diff 0 (0 ppm), Formula H2O3P"
+81.92314	430159
+83.97568	417928	"Theoretical m/z 83.976988, Mass diff 0.001 (0 ppm), Formula H4ClNP"
+90.99391	819982	"Theoretical m/z 90.994891, Mass diff 0 (0 ppm), Formula C2H4O2P"
+93.00957	784607	"Theoretical m/z 93.010541, Mass diff 0 (0 ppm), Formula C2H6O2P"
+95.94243	700316	"Theoretical m/z 95.940779, Mass diff -0.002 (0 ppm), Formula CCl2N"
+96.95029	40313260	"Theoretical m/z 96.951312, Mass diff 0 (0 ppm), Formula H2O2PS"
+97.9787	6827676	"Theoretical m/z 97.979575, Mass diff 0 (0 ppm), Formula C3HNOP"
+98.94606	2634008
+99.97572	2080848
+106.94442	5660075	"Theoretical m/z 106.945354, Mass diff 0 (0 ppm), Formula C2HClOP"
+107.93957	569903
+108.94148	6161204
+109.00435	2534409	"Theoretical m/z 109.005456, Mass diff 0.001 (0 ppm), Formula C2H6O3P"
+109.97861	1019699	"Theoretical m/z 109.979575, Mass diff 0 (0 ppm), Formula C4HNOP"
+110.9385	715722
+113.95292	1861336	"Theoretical m/z 113.951344, Mass diff -0.002 (0 ppm), Formula CH2Cl2NO"
+114.96072	6163504	"Theoretical m/z 114.961877, Mass diff 0.001 (0 ppm), Formula H4O3PS"
+118.94447	527656	"Theoretical m/z 118.945354, Mass diff 0 (0 ppm), Formula C3HClOP"
+124.98142	1222187
+129.95058	702106	"Theoretical m/z 129.951646, Mass diff 0.001 (0 ppm), Formula C3HNOPS"
+131.94762	412046
+132.94737	1672786	"Theoretical m/z 132.945924, Mass diff -0.002 (0 ppm), Formula CH3Cl2O3"
+133.95514	2565760	"Theoretical m/z 133.956253, Mass diff 0.001 (0 ppm), Formula C3H2ClNOP"
+134.94438	1063115	"Theoretical m/z 134.945833, Mass diff 0.001 (0 ppm), Formula C6PS"
+135.95218	1564984
+143.93945	1375465
+145.93645	896923
+160.94206	1257024
+161.94984	995550
+162.93913	846103	"Theoretical m/z 162.938731, Mass diff -0.001 (0 ppm), Formula C2H5Cl2O2S"
+163.94687	598115	"Theoretical m/z 163.949059, Mass diff 0.002 (0 ppm), Formula C4H4ClNPS"
+165.92697	654416	"Theoretical m/z 165.928324, Mass diff 0.001 (0 ppm), Formula C3H2ClNOPS"
+167.91597	3659306	"Theoretical m/z 167.917281, Mass diff 0.001 (0 ppm), Formula C3HCl2NOP"
+168.92377	7279685
+169.91298	3588500	"Theoretical m/z 169.909608, Mass diff -0.004 (0 ppm), Formula H4Cl3NOP"
+170.92078	7108788	"Theoretical m/z 170.920494, Mass diff -0.001 (0 ppm), Formula CH6Cl3OS"
+171.90996	1777230	"Theoretical m/z 171.912195, Mass diff 0.002 (0 ppm), Formula C2HCl2NO2P"
+171.9705	722828	"Theoretical m/z 171.971903, Mass diff 0.001 (0 ppm), Formula C6H4ClNOP"
+172.91786	2368173	"Theoretical m/z 172.914838, Mass diff -0.004 (0 ppm), Formula C3H4Cl2PS"
+177.92682	818007	"Theoretical m/z 177.928324, Mass diff 0.001 (0 ppm), Formula C4H2ClNOPS"
+179.91586	2530238
+181.91286	1814304	"Theoretical m/z 181.909608, Mass diff -0.004 (0 ppm), Formula CH4Cl3NOP"
+183.90988	495533
+189.98093	569844	"Theoretical m/z 189.982468, Mass diff 0.001 (0 ppm), Formula C6H6ClNO2P"
+193.92152	756917	"Theoretical m/z 193.923239, Mass diff 0.001 (0 ppm), Formula C4H2ClNO2PS"
+195.91879	440344	"Theoretical m/z 195.917759, Mass diff -0.002 (0 ppm), Formula C7ClNPS"
+196.9185	36694012
+197.92644	4557616
+198.91551	35393472	"Theoretical m/z 198.915408, Mass diff -0.001 (0 ppm), Formula C2H6Cl3O2S"
+199.92346	4775898	"Theoretical m/z 199.922366, Mass diff -0.002 (0 ppm), Formula C7HCl2NP"
+200.91254	11553417	"Theoretical m/z 200.909929, Mass diff -0.003 (0 ppm), Formula C5H4Cl3S"
+201.92049	1764480	"Theoretical m/z 201.92276, Mass diff 0.002 (0 ppm), Formula C3H3Cl2NO3P"
+202.90955	1181031
+206.93932	1749968	"Theoretical m/z 206.940269, Mass diff 0 (0 ppm), Formula C9HClO2P"
+207.94707	10788566	"Theoretical m/z 207.948581, Mass diff 0.001 (0 ppm), Formula C6H5Cl2NOP"
+208.93626	2640552	"Theoretical m/z 208.936144, Mass diff -0.001 (0 ppm), Formula C4H8Cl3OS"
+209.94409	10202649	"Theoretical m/z 209.941652, Mass diff -0.003 (0 ppm), Formula C8HClNO2S"
+210.9474	1412133
+211.88779	1104476	"Theoretical m/z 211.889352, Mass diff 0.001 (0 ppm), Formula C4HCl2NOPS"
+211.94112	4333986	"Theoretical m/z 211.943495, Mass diff 0.002 (0 ppm), Formula C5H5Cl2NO2P"
+212.8956	7137650	"Theoretical m/z 212.894673, Mass diff -0.001 (0 ppm), Formula C2H4Cl3O3S"
+213.8849	1764534	"Theoretical m/z 213.881679, Mass diff -0.004 (0 ppm), Formula CH4Cl3NOPS"
+213.899	663070
+214.89259	6606239	"Theoretical m/z 214.889194, Mass diff -0.004 (0 ppm), Formula C5H2Cl3OS"
+215.88174	664421	"Theoretical m/z 215.884266, Mass diff 0.002 (0 ppm), Formula C3HCl2NO2PS"
+216.88968	2324226
+225.93878	489122	"Theoretical m/z 225.938016, Mass diff -0.001 (0 ppm), Formula C9H3Cl2NP"
+229.87967	640955	"Theoretical m/z 229.876594, Mass diff -0.004 (0 ppm), Formula CH4Cl3NO2PS"
+239.88225	427788	"Theoretical m/z 239.884266, Mass diff 0.001 (0 ppm), Formula C5HCl2NO2PS"
+240.92662	463998	"Theoretical m/z 240.92799, Mass diff 0.001 (0 ppm), Formula C9H3ClO2PS"
+242.92395	486628	"Theoretical m/z 242.920494, Mass diff -0.004 (0 ppm), Formula C7H6Cl3OS"
+243.88699	4519739	"Theoretical m/z 243.888873, Mass diff 0.001 (0 ppm), Formula C5H2Cl3NO2P"
+245.88402	4223773	"Theoretical m/z 245.883394, Mass diff -0.001 (0 ppm), Formula C8Cl3NP"
+247.88109	1369686	"Theoretical m/z 247.883788, Mass diff 0.002 (0 ppm), Formula C4H2Cl3NO3P"
+256.88507	3421436
+257.89288	31084750	"Theoretical m/z 257.894831, Mass diff 0.001 (0 ppm), Formula C5H3Cl2NO3PS"
+258.8822	3825239	"Theoretical m/z 258.879023, Mass diff -0.004 (0 ppm), Formula C6H2Cl3O3S"
+259.88986	21598186	"Theoretical m/z 259.889528, Mass diff -0.001 (0 ppm), Formula C9HCl3NS"
+260.89352	1413432
+261.8866	4314280
+275.85889	3829081
+276.84805	405806	"Theoretical m/z 276.84496, Mass diff -0.004 (0 ppm), Formula C5HCl3O3PS"
+277.8559	4171770	"Theoretical m/z 277.855465, Mass diff -0.001 (0 ppm), Formula C8Cl3NPS"
+279.85281	1626363	"Theoretical m/z 279.855859, Mass diff 0.002 (0 ppm), Formula C4H2Cl3NO3PS"
+284.9158	518854
+285.92404	14144100
+286.92767	1298717
+287.92099	11001270	"Theoretical m/z 287.918459, Mass diff -0.003 (0 ppm), Formula C4H10Cl3NO3PS"
+288.92483	716388
+289.91806	3346028	"Theoretical m/z 289.921222, Mass diff 0.003 (0 ppm), Formula C7H7Cl3NO3S"
+291.85373	1992590
+291.90671	592455
+293.85071	2569438	"Theoretical m/z 293.850379, Mass diff -0.001 (0 ppm), Formula C8Cl3NOPS"
+295.8476	1313956
+303.88998	1159838
+305.8869	1213005
+312.94742	490437
+313.95514	25798238
+314.95871	2621611
+315.95203	17337526
+316.95572	1594724
+317.94913	3444610
+447.34415	603101
+
+NAME: Fenoxaprop-ethyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2684.3
+PRECURSORMZ: 361.06937
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H16ClNO5
+INCHIKEY: PQKBPHSEKWERTG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 79
+73.02811	327646	"Theoretical m/z 73.028408, Mass diff 0 (4.08 ppm), SMILES O=COCC, Annotation [C3H6O2-H]+, Rule of HR True"
+75.02259	1189232	"Theoretical m/z 75.022928, Mass diff 0 (4.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+76.03041	1501106	"Theoretical m/z 76.030753, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03823	574706	"Theoretical m/z 77.038578, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.92526	299320
+81.06953	444271	"Theoretical m/z 81.069878, Mass diff 0 (-4.29 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+81.92322	316244
+94.04093	5538787	"Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04871	794984	"Theoretical m/z 95.049141, Mass diff 0 (-4.53 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08513	881668	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+109.02795	377308	"Theoretical m/z 109.028408, Mass diff 0 (4.2 ppm), SMILES OC1=CC=C(O)C=C1, Annotation [C6H6O2-H]+, Rule of HR True"
+111.99434	535966	"Theoretical m/z 111.994915, Mass diff 0 (0 ppm), Formula C8O"
+113.99142	300272
+119.0486	4224172	"Theoretical m/z 119.049142, Mass diff 0.001 (4.55 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
+120.05641	1338851	"Theoretical m/z 120.056967, Mass diff 0.001 (4.64 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-2H]+, Rule of HR False"
+121.02786	1391518	"Theoretical m/z 121.028406, Mass diff 0.001 (4.51 ppm), SMILES OC1=CC=C(OC)C=C1, Annotation [C7H8O2-3H]+, Rule of HR True"
+123.99429	395623	"Theoretical m/z 123.994851, Mass diff 0.001 (4.53 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
+125.03804	457464	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
+126.04579	744426
+127.04107	639783	"Theoretical m/z 127.042199, Mass diff 0.001 (0 ppm), Formula C9H5N"
+139.98909	1833257	"Theoretical m/z 139.98977, Mass diff 0.001 (4.86 ppm), SMILES OC=1C=C(C=CC=1(N))Cl, Annotation [C6H6ClNO-3H]+, Rule of HR True"
+141.98616	574828
+144.02017	941980
+145.01863	339691
+152.04875	623897	"Theoretical m/z 152.047344, Mass diff -0.002 (0 ppm), Formula C8H8O3"
+153.05652	1821893	"Theoretical m/z 153.057849, Mass diff 0.001 (0 ppm), Formula C11H7N"
+154.06436	1237981	"Theoretical m/z 154.065674, Mass diff 0.001 (0 ppm), Formula C11H8N"
+162.00969	1327979	"Theoretical m/z 162.011052, Mass diff 0.001 (0 ppm), Formula C9H5ClN"
+164.04866	1161164
+165.05649	1201932
+166.00458	437575	"Theoretical m/z 166.005966, Mass diff 0.001 (0 ppm), Formula C8H5ClNO"
+167.98386	1145919	"Theoretical m/z 167.984684, Mass diff 0.001 (4.9 ppm), SMILES OC1=NC=2C=CC(=CC=2(O1))Cl, Annotation [C7H4ClNO2-H]+, Rule of HR True"
+168.99164	702260
+169.98084	435745	"Theoretical m/z 169.979752, Mass diff -0.002 (0 ppm), Formula C10HClN"
+170.05916	1119927	"Theoretical m/z 170.060589, Mass diff 0.001 (0 ppm), Formula C11H8NO"
+173.01442	324207	"Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl"
+180.02016	756685	"Theoretical m/z 180.021617, Mass diff 0.001 (0 ppm), Formula C9H7ClNO"
+180.08	446325	"Theoretical m/z 180.08078, Mass diff -0.001 (-4.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.05136	523721
+182.05911	4272500
+183.06261	609850
+188.02519	1861648	"Theoretical m/z 188.026702, Mass diff 0.001 (0 ppm), Formula C11H7ClN"
+189.02855	336461
+190.0222	654382
+200.02513	316380	"Theoretical m/z 200.026702, Mass diff 0.001 (0 ppm), Formula C12H7ClN"
+204.02	482956	"Theoretical m/z 204.021617, Mass diff 0.001 (0 ppm), Formula C11H7ClNO"
+205.02798	328710	"Theoretical m/z 205.028954, Mass diff 0 (0 ppm), Formula C14H5O2"
+207.03131	705223	"Theoretical m/z 207.031475, Mass diff 0 (0.8 ppm), SMILES N2=C(OC1=CC=CC=C1)OC=3C=CC=CC2=3, Annotation [C13H9NO2-4H]+, Rule of HR False"
+209.04614	362480
+209.08269	934678
+216.02004	970263	"Theoretical m/z 216.021617, Mass diff 0.001 (0 ppm), Formula C12H7ClNO"
+217.02795	982305	"Theoretical m/z 217.028954, Mass diff 0 (0 ppm), Formula C15H5O2"
+218.01698	501890
+219.02487	296926	"Theoretical m/z 219.023475, Mass diff -0.002 (0 ppm), Formula C18H3"
+232.01494	879410	"Theoretical m/z 232.016531, Mass diff 0.001 (0 ppm), Formula C12H7ClNO2"
+233.02292	540125
+234.0118	327855	"Theoretical m/z 234.011052, Mass diff -0.001 (0 ppm), Formula C15H5ClN"
+238.04875	1321828	"Theoretical m/z 238.048225, Mass diff -0.001 (0 ppm), Formula C8H13ClNO5"
+242.03564	1270350	"Theoretical m/z 242.037267, Mass diff 0.001 (0 ppm), Formula C14H9ClNO"
+244.05128	2840642	"Theoretical m/z 244.052917, Mass diff 0.001 (0 ppm), Formula C14H11ClNO"
+245.05446	467422
+246.04817	1010811	"Theoretical m/z 246.052823, Mass diff 0.004 (0 ppm), Formula C13H10O5"
+259.00201	412450	"Theoretical m/z 259.003088, Mass diff 0.001 (4.16 ppm), SMILES OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3, Annotation [C13H8ClNO3-2H]+, Rule of HR False"
+260.04614	3007942	"Theoretical m/z 260.047831, Mass diff 0.001 (0 ppm), Formula C14H11ClNO2"
+261.01758	7723234	"Theoretical m/z 261.018739, Mass diff 0.001 (4.44 ppm), SMILES OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3, Annotation [C13H8ClNO3]+, Rule of HR False"
+262.02081	1923819
+263.01465	2455840	"Theoretical m/z 263.011111, Mass diff -0.004 (0 ppm), Formula C13H8ClO4"
+264.01773	314205
+270.03049	1483589	"Theoretical m/z 270.031646, Mass diff 0.001 (4.28 ppm), SMILES N(=COC1=CC=C(OCC)C=C1)C2=CC=C(C=C2)Cl, Annotation [C15H14ClNO2-5H]+, Rule of HR True"
+272.02753	760118
+287.03305	296198	"Theoretical m/z 287.034369, Mass diff 0.001 (4.6 ppm), SMILES N2=C(OC1=CC=C(OCC)C=C1)OC=3C=C(C=CC2=3)Cl, Annotation [C15H12ClNO3-2H]+, Rule of HR False"
+288.04086	28911986	"Theoretical m/z 288.042194, Mass diff 0.001 (4.63 ppm), SMILES N2=C(OC1=CC=C(OCC)C=C1)OC=3C=C(C=CC2=3)Cl, Annotation [C15H12ClNO3-H]+, Rule of HR True"
+289.04425	4778336
+290.03787	9441578	"Theoretical m/z 290.037267, Mass diff -0.001 (0 ppm), Formula C18H9ClNO"
+291.04123	1507853
+361.06937	19323494	"Theoretical m/z 361.071168, Mass diff 0.002 (4.98 ppm), SMILES O=C(OCC)C(OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3)C, Annotation [C18H16ClNO5]+, Rule of HR False"
+362.07282	3662082
+363.0661	5954165
+364.06961	1150464
+
+NAME: Atrazine
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1730.4
+PRECURSORMZ: 215.0921
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H14ClN5
+INCHIKEY: MXWJVTOOROXGIU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 75
+70.07738	261744	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.06	172547
+79.05386	328258	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+80.04911	107632	"Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N"
+81.06952	97629	"Theoretical m/z 81.069878, Mass diff 0 (-4.41 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07732	207044	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+83.08512	204813	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.09296	125902	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+85.10078	443984	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+87.99442	161318	"Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN"
+88.97107	196092
+90.0101	172752	"Theoretical m/z 90.011052, Mass diff 0 (0 ppm), Formula C3H5ClN"
+91.51465	86883
+92.05714	96909
+92.06162	91527	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+92.52242	1090487
+93.00958	412070
+93.52097	236223
+97.02797	84433	"Theoretical m/z 97.028099, Mass diff 0 (0 ppm), Formula H6ClN4"
+99.53011	70571
+101.52764	74698
+104.00047	976893
+105.0209	690149	"Theoretical m/z 105.021404, Mass diff 0 (4.8 ppm), SMILES N(=CCl)CNC, Annotation [C3H7ClN2-H]+, Rule of HR True"
+105.99753	474886
+106.04075	69716	"Theoretical m/z 106.040522, Mass diff -0.001 (0 ppm), Formula C5H4N3"
+107.01794	269665
+109.1006	137269	"Theoretical m/z 109.101725, Mass diff 0.001 (0 ppm), Formula C8H13"
+110.04558	651494	"Theoretical m/z 110.04667, Mass diff 0.001 (0 ppm), Formula C3H4N5"
+110.07068	76115
+111.11627	123377	"Theoretical m/z 111.117375, Mass diff 0.001 (0 ppm), Formula C8H15"
+116.00039	107534
+117.00822	119898
+117.06925	157369
+119.03648	183176	"Theoretical m/z 119.037052, Mass diff 0.001 (4.8 ppm), SMILES N(=CCl)CNCC, Annotation [C4H9ClN2-H]+, Rule of HR True"
+119.08498	199018
+123.06579	239874
+130.01602	627085	"Theoretical m/z 130.016656, Mass diff 0.001 (4.89 ppm), SMILES N=C(N=CCl)NCC, Annotation [C4H8ClN3-3H]+, Rule of HR True"
+131.01115	366426
+132.03165	945436	"Theoretical m/z 132.032306, Mass diff 0.001 (4.97 ppm), SMILES N=C(N=CCl)NCC, Annotation [C4H8ClN3-H]+, Rule of HR True"
+133.01285	166104
+133.03499	108959
+134.02866	280418
+135.0658	145267
+136.06105	233412
+139.08002	182459
+142.9919	184538
+145.01421	638693
+146.022	171425
+147.01125	106950
+150.07671	78096	"Theoretical m/z 150.077417, Mass diff 0.001 (4.71 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-3H]+, Rule of HR True"
+152.09222	166058
+158.02193	850716
+159.02351	233090
+159.04242	82015	"Theoretical m/z 159.043196, Mass diff 0.001 (4.88 ppm), SMILES N=1C=NC(=NC=1NCC)Cl, Annotation [C5H7ClN4+H]+, Rule of HR True"
+160.01897	356657
+164.09219	245467
+172.03751	1351730
+173.04529	1792233
+174.03455	653244
+175.04231	580003
+176.04572	108899
+180.12338	150248
+184.08728	126076
+188.0502	70002
+189.05804	95496
+198.05301	195391	"Theoretical m/z 198.054648, Mass diff 0.001 (0 ppm), Formula C7H9ClN5"
+200.06863	6802994
+201.07194	505458
+202.06563	2472036
+203.06898	254460
+214.08426	385837	"Theoretical m/z 214.085948, Mass diff 0.001 (0 ppm), Formula C8H13ClN5"
+215.0921	2052648
+216.09541	249078
+217.08914	867877
+218.09242	127146
+
+NAME: Malathion
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1964.4
+PRECURSORMZ: 173.07994
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19O6PS2
+INCHIKEY: JXSJBGJIGXNWCI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 55
+71.01244	949595	"Theoretical m/z 71.012758, Mass diff 0 (4.47 ppm), SMILES O=C(OC)C, Annotation [C3H6O2-3H]+, Rule of HR True"
+73.06446	406093	"Theoretical m/z 73.06534, Mass diff 0 (0 ppm), Formula C4H9O"
+74.98961	405308	"Theoretical m/z 74.990461, Mass diff 0 (0 ppm), Formula C2H3OS"
+78.99399	6488444	"Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P"
+86.98956	1106725	"Theoretical m/z 86.990461, Mass diff 0 (0 ppm), Formula C3H3OS"
+92.05718	395036
+93.0096	28995046	"Theoretical m/z 93.00999, Mass diff 0 (4.2 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True"
+94.01288	550290
+94.04093	6000624	"Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+94.91693	1833645	"Theoretical m/z 94.917904, Mass diff 0 (0 ppm), Formula PS2"
+94.97112	1435225	"Theoretical m/z 94.9715, Mass diff 0 (4 ppm), SMILES O(C)P=S, Annotation [CH5OPS-H]+, Rule of HR True"
+95.0443	600275
+95.92477	780220
+99.00722	25639558	"Theoretical m/z 99.008219, Mass diff 0 (0 ppm), Formula C4H3O3"
+100.01504	2334958
+101.02289	1047346	"Theoretical m/z 101.023869, Mass diff 0 (0 ppm), Formula C4H5O3"
+102.98436	2181288	"Theoretical m/z 102.985375, Mass diff 0 (0 ppm), Formula C3H3O2S"
+103.05376	1915079	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.02543	467681	"Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
+110.96589	1406476	"Theoretical m/z 110.966411, Mass diff 0.001 (4.7 ppm), SMILES OP(OC)=S, Annotation [CH5O2PS-H]+, Rule of HR True"
+114.98428	583805	"Theoretical m/z 114.985375, Mass diff 0.001 (0 ppm), Formula C4H3O2S"
+117.01768	3906636	"Theoretical m/z 117.018784, Mass diff 0.001 (0 ppm), Formula C4H5O4"
+117.05673	3769636	"Theoretical m/z 117.055169, Mass diff -0.002 (0 ppm), Formula C5H9O3"
+117.06929	3204899	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
+118.96133	423162	"Theoretical m/z 118.962532, Mass diff 0.001 (0 ppm), Formula C3H3OS2"
+124.98147	38912148	"Theoretical m/z 124.982067, Mass diff 0.001 (4.77 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True"
+125.9848	1129226
+126.03055	1468480	"Theoretical m/z 126.03114, Mass diff 0.001 (4.68 ppm), SMILES O=CCCC(=O)OCC, Annotation [C6H10O3-4H]+, Rule of HR False"
+126.97726	3107877
+127.03834	23198548	"Theoretical m/z 127.038965, Mass diff 0.001 (4.92 ppm), SMILES O=CCCC(=O)OCC, Annotation [C6H10O3-3H]+, Rule of HR True"
+128.04173	1850689
+128.9763	612134	"Theoretical m/z 128.977527, Mass diff 0.001 (0 ppm), Formula CH6O3PS"
+131.01552	3167887	"Theoretical m/z 131.016122, Mass diff 0.001 (4.6 ppm), SMILES O=C(OCC)C(C)S, Annotation [C5H10O2S-3H]+, Rule of HR True"
+131.07236	808521
+132.02318	511895
+141.98419	482571
+142.99194	11322129	"Theoretical m/z 142.993177, Mass diff 0.001 (0 ppm), Formula C2H8O3PS"
+144.98772	452780
+145.04881	4884207	"Theoretical m/z 145.049533, Mass diff 0.001 (4.99 ppm), SMILES O=C(O)CCC(=O)OCC, Annotation [C6H10O4-H]+, Rule of HR True"
+146.99254	2046919	"Theoretical m/z 146.992963, Mass diff 0 (0 ppm), Formula C4H3O6"
+156.95335	2536368	"Theoretical m/z 156.954136, Mass diff 0.001 (5 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2-H]+, Rule of HR True"
+157.96117	6822792
+158.96906	929890	"Theoretical m/z 158.969786, Mass diff 0.001 (4.56 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2+H]+, Rule of HR True"
+159.01022	1551232
+159.95696	622680
+171.02333	419486	"Theoretical m/z 171.024477, Mass diff 0.001 (0 ppm), Formula C4H12O3PS"
+173.07994	13637609
+174.08334	1086811
+182.96886	598669
+198.9637	433466
+210.96362	1968790
+226.9584	716342
+237.95076	480123
+254.95329	1116105
+255.99764	1089340
+
+NAME: Metazachlor
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2036.8
+PRECURSORMZ: 277.09604
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H16ClN3O
+INCHIKEY: STEPQTYSZVCJPV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 50
+77.03825	83458	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.994	43233
+79.0539	359422	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+79.92526	59386
+81.04439	2074732	"Theoretical m/z 81.044727, Mass diff 0 (4.16 ppm), SMILES N1=CC=CN1C, Annotation [C4H6N2-H]+, Rule of HR True"
+82.04771	103804
+85.02806	69847
+85.10082	50345	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+86.03585	56207	"Theoretical m/z 86.035437, Mass diff -0.001 (0 ppm), Formula C2H4N3O"
+87.98786	43473
+90.04605	131126	"Theoretical m/z 90.046401, Mass diff 0 (3.89 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
+94.04092	1950496	"Theoretical m/z 94.041313, Mass diff 0 (-4.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.01237	131456
+95.04425	254982
+96.02018	58032	"Theoretical m/z 96.021617, Mass diff 0.001 (0 ppm), Formula C2H7ClNO"
+103.05378	165563	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.04901	74534	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
+107.04867	71737	"Theoretical m/z 107.049141, Mass diff 0 (-4.4 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.04393	153397	"Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO"
+116.04897	59357	"Theoretical m/z 116.050024, Mass diff 0.001 (0 ppm), Formula C8H6N"
+117.05675	1349584	"Theoretical m/z 117.057301, Mass diff 0.001 (4.7 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
+118.06456	142923	"Theoretical m/z 118.065126, Mass diff 0.001 (4.79 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+121.06423	71163	"Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
+122.9434	50925
+131.07236	142501	"Theoretical m/z 131.072949, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-4H]+, Rule of HR False"
+132.08018	3016973	"Theoretical m/z 132.080774, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-3H]+, Rule of HR True"
+133.05154	118774	"Theoretical m/z 133.052764, Mass diff 0.001 (0 ppm), Formula C8H7NO"
+133.07538	92732	"Theoretical m/z 133.076573, Mass diff 0.001 (0 ppm), Formula C8H9N2"
+133.08795	3972914	"Theoretical m/z 133.088599, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
+134.09575	1543144
+136.03865	93433
+141.06911	66256	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
+149.0226	177833
+160.07489	836970
+166.04096	85970	"Theoretical m/z 166.042352, Mass diff 0.001 (0 ppm), Formula C9H9ClN"
+167.08462	155907	"Theoretical m/z 167.086075, Mass diff 0.001 (0 ppm), Formula C13H11"
+176.04465	108953
+185.10634	73311
+192.07568	255251
+194.05499	120887
+196.03276	144461
+200.87195	57736
+207.03139	174261	"Theoretical m/z 207.031966, Mass diff 0.001 (2.78 ppm), SMILES O=C(N(C1=CC=CC=C1C)CN)CCl, Annotation [C10H13ClN2O-5H]+, Rule of HR True"
+209.05917	1136614
+210.06252	466364
+211.05621	671226
+212.05963	87013
+228.11202	176700	"Theoretical m/z 228.113132, Mass diff 0.001 (4.88 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)CN2N=CC=C2, Annotation [C13H15N3O-H]+, Rule of HR True"
+229.11522	49165
+262.07315	59165	"Theoretical m/z 262.074176, Mass diff 0.001 (3.92 ppm), SMILES O=C(N(C1=CC=CC=C1C)CN2N=CC=C2)CCl, Annotation [C13H14ClN3O-H]+, Rule of HR True"
+
+NAME: Metolachlor
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1956.2
+PRECURSORMZ: 238.09814
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H22ClNO2
+INCHIKEY: WVQBLGZPHOPPFO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 41
+77.03823	7776205	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.99399	3409464
+79.05389	3161294	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+89.03818	3284900	"Theoretical m/z 89.038575, Mass diff 0 (4.44 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+93.00963	12502377	"Theoretical m/z 93.010717, Mass diff 0.001 (0 ppm), Formula C3H6ClO"
+94.04093	5696374	"Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+99.00722	11209307
+103.05376	6718184	"Theoretical m/z 103.054223, Mass diff 0 (4.5 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.06155	3642395	"Theoretical m/z 104.062048, Mass diff 0 (4.79 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-2H]+, Rule of HR False"
+105.06941	3488756	"Theoretical m/z 105.069873, Mass diff 0 (4.41 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True"
+115.05371	11983255	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.06147	3350137	"Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8"
+117.05673	19818100	"Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N"
+118.06454	11058257	"Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N"
+119.07243	5857706	"Theoretical m/z 119.073499, Mass diff 0.001 (0 ppm), Formula C8H9N"
+120.08022	5385364	"Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N"
+124.98149	17235604	"Theoretical m/z 124.979417, Mass diff -0.003 (0 ppm), Formula C6H2ClO"
+127.03838	10888417
+128.06143	3198012	"Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
+130.06455	16430164	"Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
+131.07236	25081820	"Theoretical m/z 131.072949, Mass diff 0.001 (4.49 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-4H]+, Rule of HR False"
+132.08014	15591055	"Theoretical m/z 132.080774, Mass diff 0.001 (4.8 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-3H]+, Rule of HR True"
+133.08797	23631574	"Theoretical m/z 133.088599, Mass diff 0.001 (4.72 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-2H]+, Rule of HR False"
+134.09576	21821276	"Theoretical m/z 134.096424, Mass diff 0.001 (4.95 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-H]+, Rule of HR True"
+142.99196	4611110	"Theoretical m/z 142.989982, Mass diff -0.003 (0 ppm), Formula C6H4ClO2"
+144.08008	11162664	"Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N"
+145.08789	10172330	"Theoretical m/z 145.089149, Mass diff 0.001 (0 ppm), Formula C10H11N"
+146.09567	35772320	"Theoretical m/z 146.096974, Mass diff 0.001 (0 ppm), Formula C10H12N"
+147.09903	5613266
+158.09566	3414735	"Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N"
+160.11133	7963553	"Theoretical m/z 160.112069, Mass diff 0.001 (4.62 ppm), SMILES C1=CC(=C(NCC)C(=C1)CC)C, Annotation [C11H17N-3H]+, Rule of HR True"
+162.12685	314267296
+163.13014	38333436
+173.07993	5563966
+174.12685	3433206
+211.07481	14749272	"Theoretical m/z 211.075837, Mass diff 0.001 (4.87 ppm), SMILES O=C(NC1=C(C=CC=C1CC)C)CCl, Annotation [C11H14ClNO]+, Rule of HR False"
+213.07184	4670183	"Theoretical m/z 213.068232, Mass diff -0.004 (0 ppm), Formula C11H14ClO2"
+238.09814	132132456	"Theoretical m/z 238.099323, Mass diff 0.001 (4.97 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)C)CC)CCl, Annotation [C13H18ClNO-H]+, Rule of HR True"
+239.10146	18330366
+240.09514	43154992
+241.09845	5849990
+
+NAME: Methyl parathion
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1890
+PRECURSORMZ: 262.99982
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H10NO5PS
+INCHIKEY: RLBIQVVOMOPOHC-UHFFFAOYSA-N
+INCHI: 
+SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 79
+74.01473	230991
+75.02255	315655
+76.03039	331758	"Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.0382	319276	"Theoretical m/z 77.038578, Mass diff 0 (4.9 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04604	417106	"Theoretical m/z 78.046403, Mass diff 0 (4.65 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+78.99396	10612297	"Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P"
+79.05383	211156
+79.9252	446140
+79.94762	348757
+80.04906	464179	"Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N"
+81.03311	189631	"Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O"
+81.0695	181383	"Theoretical m/z 81.069878, Mass diff 0 (-4.66 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+81.92317	241006
+81.98679	212042	"Theoretical m/z 81.988032, Mass diff 0.001 (0 ppm), Formula H5NPS"
+89.03814	184886	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.0538	230871	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.02522	448969	"Theoretical m/z 92.025664, Mass diff 0 (4.82 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-2H]+, Rule of HR False"
+93.00958	4055722	"Theoretical m/z 93.00999, Mass diff 0 (4.41 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True"
+93.06943	164593	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+93.94087	177298
+93.9632	180518
+94.97102	792717
+94.99454	402300	"Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
+96.00234	1238172	"Theoretical m/z 96.003682, Mass diff 0.001 (0 ppm), Formula CH7NPS"
+97.02796	224921	"Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2"
+106.04081	581952	"Theoretical m/z 106.041865, Mass diff 0.001 (0 ppm), Formula C7H6O"
+106.99446	653912	"Theoretical m/z 106.995546, Mass diff 0.001 (0 ppm), Formula C6H3S"
+107.04861	940684	"Theoretical m/z 107.049141, Mass diff -0.001 (-4.96 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.04383	605229
+109.00436	10640621
+110.00773	262928
+110.96584	456958
+111.04349	273021	"Theoretical m/z 111.044604, Mass diff 0.001 (0 ppm), Formula C6H7O2"
+121.01004	302545	"Theoretical m/z 121.011196, Mass diff 0.001 (0 ppm), Formula C7H5S"
+121.06419	313519	"Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
+122.94338	665434	"Theoretical m/z 122.945833, Mass diff 0.002 (0 ppm), Formula C5PS"
+123.04343	949427	"Theoretical m/z 123.044604, Mass diff 0.001 (0 ppm), Formula C7H7O2"
+124.02094	1268815	"Theoretical m/z 124.022095, Mass diff 0.001 (0 ppm), Formula C6H6NS"
+124.98142	15943677
+126.0305	542696	"Theoretical m/z 126.031694, Mass diff 0.001 (0 ppm), Formula C6H6O3"
+127.01478	13822841	"Theoretical m/z 127.01602, Mass diff 0.001 (0 ppm), Formula C2H8O4P"
+128.01813	299160
+128.06134	276997	"Theoretical m/z 128.062911, Mass diff 0.001 (0 ppm), Formula C6H11NP"
+135.03081	179905	"Theoretical m/z 135.029348, Mass diff -0.002 (0 ppm), Formula C4H7O5"
+136.03859	1776318	"Theoretical m/z 136.037173, Mass diff -0.002 (0 ppm), Formula C4H8O5"
+136.99226	1875658	"Theoretical m/z 136.990855, Mass diff -0.002 (0 ppm), Formula C3H5O4S"
+137.04639	307788	"Theoretical m/z 137.044998, Mass diff -0.002 (0 ppm), Formula C4H9O5"
+138.00006	694093	"Theoretical m/z 138.00136, Mass diff 0.001 (0 ppm), Formula C6H4NOS"
+138.99362	579970	"Theoretical m/z 138.994891, Mass diff 0.001 (0 ppm), Formula C6H4O2P"
+139.02045	284231	"Theoretical m/z 139.021761, Mass diff 0.001 (0 ppm), Formula C7H7OS"
+142.99187	2494520
+151.00775	245090	"Theoretical m/z 151.006505, Mass diff -0.002 (0 ppm), Formula C4H7O4S"
+153.04117	1352222
+153.96277	199383	"Theoretical m/z 153.959889, Mass diff -0.003 (0 ppm), Formula C5NO3S"
+154.01694	599216	"Theoretical m/z 154.017404, Mass diff 0 (0 ppm), Formula C3H8NO4S"
+154.97055	971376	"Theoretical m/z 154.972047, Mass diff 0.001 (0 ppm), Formula C6H4OPS"
+168.01041	418019	"Theoretical m/z 168.011924, Mass diff 0.001 (0 ppm), Formula C7H6NO2S"
+169.01825	200937	"Theoretical m/z 169.017069, Mass diff -0.002 (0 ppm), Formula C4H9O5S"
+171.97325	637931	"Theoretical m/z 171.970454, Mass diff -0.003 (0 ppm), Formula C5H2NO4S"
+185.98869	203823
+199.95548	217680
+200.00957	1349822
+200.9762	313763	"Theoretical m/z 200.976983, Mass diff 0.001 (3.9 ppm), SMILES OP(OC1=CC=CC=C1)(OC)=S, Annotation [C7H9O3PS-3H]+, Rule of HR True"
+201.98372	373685
+207.03124	216437	"Theoretical m/z 207.032719, Mass diff 0.001 (0 ppm), Formula C7H11O5S"
+215.99934	1138625
+217.00749	302137	"Theoretical m/z 217.008274, Mass diff 0.001 (3.61 ppm), SMILES O(C1=CC=CC=C1)P(OC)(OC)=S, Annotation [C8H11O3PS-H]+, Rule of HR True"
+217.97864	270690
+231.98158	532514
+233.02577	2283692
+234.02956	173590
+245.99713	5541160
+247.00496	836501
+247.99373	302399
+249.99196	246326
+261.99204	249212	"Theoretical m/z 261.993905, Mass diff 0.001 (0 ppm), Formula C8H9NO5PS"
+262.99982	14290651
+264.00342	1173219
+264.99548	781108
+
+NAME: Pendimethalin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2044.6
+PRECURSORMZ: 281.13574
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H19N3O4
+INCHIKEY: CHIFOSRWCNZCFN-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 86
+76.03043	841727	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+77.03824	8385225	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04609	3776124	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05389	4927148	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+80.04912	1489014	"Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N"
+81.04438	13552781	"Theoretical m/z 81.045273, Mass diff 0 (0 ppm), Formula C4H5N2"
+89.0382	3600019	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04605	3162845	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+94.04096	6714399	"Theoretical m/z 94.041313, Mass diff 0 (-3.76 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04875	1341541	"Theoretical m/z 95.049141, Mass diff 0 (-4.11 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+102.04597	1278049	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05379	5557358	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.04903	5423590	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
+105.06944	5863095	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.06467	4673628	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.05991	2263036	"Theoretical m/z 107.060923, Mass diff 0 (0 ppm), Formula C6H7N2"
+108.04392	1045268	"Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO"
+115.05373	3185096	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04897	4016377	"Theoretical m/z 116.050024, Mass diff 0.001 (0 ppm), Formula C8H6N"
+117.05676	13146897	"Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N"
+118.06457	12049122	"Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N"
+119.05984	10637376	"Theoretical m/z 119.060923, Mass diff 0.001 (0 ppm), Formula C7H7N2"
+120.04384	2487784	"Theoretical m/z 120.044939, Mass diff 0.001 (0 ppm), Formula C7H6NO"
+120.0802	4488359	"Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N"
+121.06427	2065418	"Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
+128.06146	1146492	"Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
+129.04413	1490980	"Theoretical m/z 129.045273, Mass diff 0.001 (0 ppm), Formula C8H5N2"
+130.06456	6187926	"Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
+131.05983	6593012	"Theoretical m/z 131.060923, Mass diff 0.001 (0 ppm), Formula C8H7N2"
+132.08018	27616614	"Theoretical m/z 132.081324, Mass diff 0.001 (0 ppm), Formula C9H10N"
+133.08797	27363510	"Theoretical m/z 133.089149, Mass diff 0.001 (0 ppm), Formula C9H11N"
+134.09578	12807072	"Theoretical m/z 134.096974, Mass diff 0.001 (0 ppm), Formula C9H12N"
+135.05464	2498422	"Theoretical m/z 135.055838, Mass diff 0.001 (0 ppm), Formula C7H7N2O"
+142.06447	1667280	"Theoretical m/z 142.065674, Mass diff 0.001 (0 ppm), Formula C10H8N"
+143.07228	2794658	"Theoretical m/z 143.073499, Mass diff 0.001 (0 ppm), Formula C10H9N"
+144.08011	5955085	"Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N"
+145.07535	6023043	"Theoretical m/z 145.076573, Mass diff 0.001 (0 ppm), Formula C9H9N2"
+146.08316	6449711
+147.05458	6371508	"Theoretical m/z 147.055294, Mass diff 0.001 (4.86 ppm), SMILES O=[N+]C=1C=C(C(=CC=1(N))C)C, Annotation [C8H11N2O-4H]+, Rule of HR False"
+148.06232	2687785
+149.02258	1026894	"Theoretical m/z 149.023869, Mass diff 0.001 (0 ppm), Formula C8H5O3"
+156.07999	1194232	"Theoretical m/z 156.081324, Mass diff 0.001 (0 ppm), Formula C11H10N"
+157.07527	1746552	"Theoretical m/z 157.076573, Mass diff 0.001 (0 ppm), Formula C10H9N2"
+158.09567	3225938	"Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N"
+159.0909	4006521	"Theoretical m/z 159.092223, Mass diff 0.001 (0 ppm), Formula C10H11N2"
+160.0749	9296888	"Theoretical m/z 160.076239, Mass diff 0.001 (0 ppm), Formula C10H10NO"
+161.07013	10423381	"Theoretical m/z 161.071488, Mass diff 0.001 (0 ppm), Formula C9H9N2O"
+162.07793	21376598	"Theoretical m/z 162.076633, Mass diff -0.002 (0 ppm), Formula C6H12NO4"
+163.04936	4904278
+164.05713	2665805
+171.09078	1416862	"Theoretical m/z 171.092223, Mass diff 0.001 (0 ppm), Formula C11H11N2"
+172.09851	3107982	"Theoretical m/z 172.100048, Mass diff 0.001 (0 ppm), Formula C11H12N2"
+173.10646	3473196	"Theoretical m/z 173.107873, Mass diff 0.001 (0 ppm), Formula C11H13N2"
+174.09047	7633312	"Theoretical m/z 174.091889, Mass diff 0.001 (0 ppm), Formula C11H12NO"
+175.08565	1938075	"Theoretical m/z 175.087138, Mass diff 0.001 (0 ppm), Formula C10H11N2O"
+176.04465	1853751	"Theoretical m/z 176.045455, Mass diff 0.001 (4.57 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-5H]+, Rule of HR True"
+176.05704	1059368
+177.06488	1960598	"Theoretical m/z 177.066403, Mass diff 0.001 (0 ppm), Formula C9H9N2O2"
+178.06032	1178244	"Theoretical m/z 178.061105, Mass diff 0.001 (4.41 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-3H]+, Rule of HR True"
+179.06807	1612188	"Theoretical m/z 179.06893, Mass diff 0.001 (4.8 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-2H]+, Rule of HR False"
+180.07582	1371853
+187.08554	854522
+188.1172	977302	"Theoretical m/z 188.118772, Mass diff 0.001 (0 ppm), Formula C11H14N3"
+189.07616	2423019	"Theoretical m/z 189.078979, Mass diff 0.002 (0 ppm), Formula C11H11NO2"
+190.06014	1857547	"Theoretical m/z 190.062994, Mass diff 0.002 (0 ppm), Formula C11H10O3"
+191.06793	16507120	"Theoretical m/z 191.070819, Mass diff 0.002 (0 ppm), Formula C11H11O3"
+192.0757	9191118	"Theoretical m/z 192.077302, Mass diff 0.001 (0 ppm), Formula C9H10N3O2"
+193.07918	1631926
+194.05501	2362425
+202.09644	2545402	"Theoretical m/z 202.098037, Mass diff 0.001 (0 ppm), Formula C11H12N3O"
+203.06805	988449	"Theoretical m/z 203.070819, Mass diff 0.002 (0 ppm), Formula C12H11O3"
+208.07066	16852952	"Theoretical m/z 208.071661, Mass diff 0.001 (4.81 ppm), SMILES O=[N+]C=1C(NC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C9H12N3O3-2H]+, Rule of HR False"
+209.05919	11820053	"Theoretical m/z 209.056232, Mass diff -0.004 (0 ppm), Formula C9H9N2O4"
+210.06245	1323357
+211.05626	3254151
+218.0914	1578222	"Theoretical m/z 218.092406, Mass diff 0.001 (4.61 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-5H]+, Rule of HR True"
+219.09938	956473	"Theoretical m/z 219.100231, Mass diff 0.001 (3.89 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-4H]+, Rule of HR False"
+220.10707	4627898	"Theoretical m/z 220.108056, Mass diff 0.001 (4.48 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-3H]+, Rule of HR True"
+228.11204	1177836	"Theoretical m/z 228.113687, Mass diff 0.001 (0 ppm), Formula C13H14N3O"
+234.08623	950909	"Theoretical m/z 234.087322, Mass diff 0.001 (4.67 ppm), SMILES O=[N+]C=1C(NCCC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C11H16N3O3-4H]+, Rule of HR False"
+236.10188	2805440	"Theoretical m/z 236.102972, Mass diff 0.001 (4.63 ppm), SMILES O=[N+]C=1C(NCCC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C11H16N3O3-2H]+, Rule of HR False"
+252.09671	72876288	"Theoretical m/z 252.097889, Mass diff 0.001 (4.68 ppm), SMILES O=[N+]([O-])C=1C=C(C(=C(C=1(NCCC))[N+](=O)[O-])C)C, Annotation [C11H15N3O4-H]+, Rule of HR True"
+253.10007	9300746
+254.10142	738944
+263.12518	1621080
+281.13574	2778753	"Theoretical m/z 281.136994, Mass diff 0.001 (4.46 ppm), SMILES O=[N+]([O-])C=1C=C(C(=C(C=1(NC(CC)CC))[N+](=O)[O-])C)C, Annotation [C13H19N3O4]+, Rule of HR False"
+
+NAME: Phosmet
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2460.2
+PRECURSORMZ: 316.99213
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H7NO4
+INCHIKEY: WQINSVOOIJDOLJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 15
+76.03039	938223	"Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03818	1629764
+78.91741	417336
+78.99396	406285
+79.05384	448837	"Theoretical m/z 79.054228, Mass diff 0 (4.9 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+93.00958	2273096
+104.02512	1400371
+105.03298	1295700	"Theoretical m/z 105.033489, Mass diff 0.001 (4.84 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True"
+124.94133	446127
+124.98142	449841
+130.02811	1679535	"Theoretical m/z 130.028747, Mass diff 0.001 (4.9 ppm), SMILES O=C(NC)C1=CC=CC=C1, Annotation [C8H9NO-5H]+, Rule of HR True"
+133.02771	3772589
+160.03839	32462268
+161.0417	3305389
+192.01024	413541
+
+NAME: Terbufos
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1748.9
+PRECURSORMZ: 288.04202
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H21O2PS3
+INCHIKEY: XLNZEKHULJKQBA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOP(=S)(OCC)SCSC(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 37
+78.96666	4765344
+79.94762	2117836
+80.95544	4358990	"Theoretical m/z 80.956397, Mass diff 0 (0 ppm), Formula H2OPS"
+93.00956	10686891	"Theoretical m/z 93.010541, Mass diff 0 (0 ppm), Formula C2H6O2P"
+94.91688	2681445	"Theoretical m/z 94.917904, Mass diff 0 (0 ppm), Formula PS2"
+96.95028	68486008	"Theoretical m/z 96.951312, Mass diff 0 (0 ppm), Formula H2O2PS"
+98.94604	3630837
+103.05706	6923557
+108.9866	12696377
+111.9195	3408562
+112.9273	3455122	"Theoretical m/z 112.928468, Mass diff 0.001 (0 ppm), Formula H2OPS2"
+113.93516	4909655
+114.96072	14302103
+121.04064	8319740
+124.98138	20664108
+126.97716	1323476
+128.9221	20953470	"Theoretical m/z 128.923383, Mass diff 0.001 (0 ppm), Formula H2O2PS2"
+129.92996	2541324
+130.9378	6774726	"Theoretical m/z 130.939033, Mass diff 0.001 (0 ppm), Formula H4O2PS2"
+141.96626	13020066
+142.93771	2560230	"Theoretical m/z 142.939033, Mass diff 0.001 (0 ppm), Formula CH4O2PS2"
+143.96205	1456564
+153.01244	16732426
+156.95322	4932592
+157.96104	3247980
+158.96884	4280730
+174.9095	22016342	"Theoretical m/z 174.911104, Mass diff 0.001 (0 ppm), Formula CH4O2PS3"
+176.90529	2880794
+184.98433	5459457
+185.99216	5506018
+186.94585	2200956
+186.99994	7364585
+202.94066	26631148
+204.93648	3519234
+230.97186	131917936
+231.976	6664243
+232.96759	17918554
+
+NAME: Terbutylazine
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1758.8
+PRECURSORMZ: 229.10765
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H16ClN5
+INCHIKEY: FZXISNSWEXTPMF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 45
+71.06	2574508
+79.00536	1694110	"Theoretical m/z 79.005751, Mass diff 0 (4.94 ppm), SMILES N=C(N)Cl, Annotation [CH3ClN2+H]+, Rule of HR True"
+83.05996	9996581	"Theoretical m/z 83.060373, Mass diff 0 (4.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
+86.97405	2458024	"Theoretical m/z 86.97445, Mass diff 0 (4.6 ppm), SMILES N=CN=CCl, Annotation [C2H3ClN2-3H]+, Rule of HR True"
+90.01009	1268912	"Theoretical m/z 90.011052, Mass diff 0 (0 ppm), Formula C3H5ClN"
+91.00533	5081380	"Theoretical m/z 91.005751, Mass diff 0 (4.62 ppm), SMILES N=CN=CCl, Annotation [C2H3ClN2+H]+, Rule of HR True"
+93.01916	4409833	"Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
+96.05514	11182075	"Theoretical m/z 96.05562, Mass diff 0 (4.99 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+99.53018	7325372
+100.52873	2287886
+104.00047	17744846
+105.02094	1096196	"Theoretical m/z 105.021404, Mass diff 0 (4.42 ppm), SMILES N(=CCl)CNC, Annotation [C3H7ClN2-H]+, Rule of HR True"
+105.99753	5459552
+110.04558	6878760	"Theoretical m/z 110.04667, Mass diff 0.001 (0 ppm), Formula C3H4N5"
+119.03646	6373704	"Theoretical m/z 119.037052, Mass diff 0.001 (4.97 ppm), SMILES N(=CCl)CNCC, Annotation [C4H9ClN2-H]+, Rule of HR True"
+121.03348	2363708
+130.00345	1933466
+132.03163	15404442
+134.02866	4431906
+136.08624	7350887	"Theoretical m/z 136.087472, Mass diff 0.001 (0 ppm), Formula C7H10N3"
+137.06886	2657750
+138.07669	28113208
+139.08002	1546901
+145.01421	7832122
+146.022	2180159
+147.01122	2325250
+158.02191	12520288
+160.01894	3491026
+172.03749	22085118
+173.0453	46127464
+174.03453	15223663
+175.0423	14816009
+176.05003	2875172
+178.1077	3732423
+186.05302	2237421
+187.06079	2053570
+197.05772	1530968	"Theoretical m/z 197.059399, Mass diff 0.001 (0 ppm), Formula C8H10ClN4"
+212.06866	2628386	"Theoretical m/z 212.070298, Mass diff 0.001 (0 ppm), Formula C8H11ClN5"
+214.08423	106836840
+215.08742	10030403
+216.08122	33948564
+217.08455	3361684
+229.10765	13517656
+230.11087	1502857
+231.10472	4342840
+
+NAME: Trifluralin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1666.2
+PRECURSORMZ: 335.10678
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H16F3N3O4
+INCHIKEY: ZSDSQXJSNMTJDA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 66
+75.00368	1780017	"Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2"
+105.04421	6215666	"Theoretical m/z 105.045273, Mass diff 0.001 (0 ppm), Formula C6H5N2"
+123.00341	2359458	"Theoretical m/z 123.004631, Mass diff 0.001 (0 ppm), Formula C7HF2"
+125.01909	4473420	"Theoretical m/z 125.020282, Mass diff 0.001 (0 ppm), Formula C7H3F2"
+126.01432	4692460	"Theoretical m/z 126.015531, Mass diff 0.001 (0 ppm), Formula C6H2F2N"
+127.02215	3222447	"Theoretical m/z 127.020675, Mass diff -0.002 (0 ppm), Formula C3H5F2O3"
+130.06448	2068956	"Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
+131.00964	3356674	"Theoretical m/z 131.01086, Mass diff 0.001 (0 ppm), Formula C6H2F3"
+132.01743	1741102	"Theoretical m/z 132.019787, Mass diff 0.002 (0 ppm), Formula C6H2N3O"
+133.02527	2678984	"Theoretical m/z 133.02651, Mass diff 0.001 (0 ppm), Formula C6H4F3"
+139.022	1886608	"Theoretical m/z 139.020675, Mass diff -0.002 (0 ppm), Formula C4H5F2O3"
+140.02988	4014939	"Theoretical m/z 140.031181, Mass diff 0.001 (0 ppm), Formula C7H4F2N"
+141.02513	3384482	"Theoretical m/z 141.02643, Mass diff 0.001 (0 ppm), Formula C6H3F2N2"
+143.00952	3469162	"Theoretical m/z 143.009282, Mass diff -0.001 (0 ppm), Formula C4H3N2O4"
+144.01735	1725840	"Theoretical m/z 144.019787, Mass diff 0.002 (0 ppm), Formula C7H2N3O"
+145.02516	9547131	"Theoretical m/z 145.024932, Mass diff -0.001 (0 ppm), Formula C4H5N2O4"
+146.02037	2666751	"Theoretical m/z 146.020181, Mass diff -0.001 (0 ppm), Formula C3H4N3O4"
+147.02826	1679734	"Theoretical m/z 147.026904, Mass diff -0.002 (0 ppm), Formula C3H6F3O3"
+148.03595	3371607	"Theoretical m/z 148.035831, Mass diff -0.001 (0 ppm), Formula C3H6N3O4"
+151.03455	2908135	"Theoretical m/z 151.035932, Mass diff 0.001 (0 ppm), Formula C9H5F2"
+152.02977	2116175	"Theoretical m/z 152.031181, Mass diff 0.001 (0 ppm), Formula C8H4F2N"
+153.02501	3169999	"Theoretical m/z 153.02643, Mass diff 0.001 (0 ppm), Formula C7H3F2N2"
+158.02034	3426164	"Theoretical m/z 158.020181, Mass diff -0.001 (0 ppm), Formula C4H4N3O4"
+159.02812	8259080	"Theoretical m/z 159.026904, Mass diff -0.002 (0 ppm), Formula C4H6F3O3"
+160.03592	10879528	"Theoretical m/z 160.035831, Mass diff -0.001 (0 ppm), Formula C4H6N3O4"
+161.01994	2172381	"Theoretical m/z 161.020282, Mass diff 0 (0 ppm), Formula C10H3F2"
+166.04541	2846394	"Theoretical m/z 166.046831, Mass diff 0.001 (0 ppm), Formula C9H6F2N"
+171.01547	3008391	"Theoretical m/z 171.017008, Mass diff 0.001 (0 ppm), Formula C7H2F3N2"
+172.03584	5619329	"Theoretical m/z 172.035831, Mass diff -0.001 (0 ppm), Formula C5H6N3O4"
+173.03111	4059855	"Theoretical m/z 173.032658, Mass diff 0.001 (0 ppm), Formula C7H4F3N2"
+174.01517	4747622
+176.03076	3080337
+185.04366	2044199	"Theoretical m/z 185.042554, Mass diff -0.002 (0 ppm), Formula C6H8F3O3"
+186.03886	6180188	"Theoretical m/z 186.037803, Mass diff -0.002 (0 ppm), Formula C5H7F3NO3"
+187.04658	5412949	"Theoretical m/z 187.048308, Mass diff 0.001 (0 ppm), Formula C8H6F3N2"
+188.01807	7202588	"Theoretical m/z 188.017067, Mass diff -0.002 (0 ppm), Formula C4H5F3NO4"
+189.02586	4436715	"Theoretical m/z 189.02643, Mass diff 0 (0 ppm), Formula C10H3F2N2"
+190.03371	2237859	"Theoretical m/z 190.032717, Mass diff -0.002 (0 ppm), Formula C4H7F3NO4"
+198.05138	4117907	"Theoretical m/z 198.051481, Mass diff 0 (0 ppm), Formula C7H8N3O4"
+199.04669	2982827	"Theoretical m/z 199.048308, Mass diff 0.001 (0 ppm), Formula C9H6F3N2"
+200.05443	2274018	"Theoretical m/z 200.053453, Mass diff -0.002 (0 ppm), Formula C6H9F3NO3"
+201.02588	3991150	"Theoretical m/z 201.02643, Mass diff 0 (0 ppm), Formula C11H3F2N2"
+202.03369	9292457	"Theoretical m/z 202.032717, Mass diff -0.002 (0 ppm), Formula C5H7F3NO4"
+206.02864	21375318
+207.03156	1787997
+212.06694	3459441	"Theoretical m/z 212.067131, Mass diff 0 (0 ppm), Formula C8H10N3O4"
+213.06227	3684944	"Theoretical m/z 213.063958, Mass diff 0.001 (0 ppm), Formula C10H8F3N2"
+214.07011	4170270	"Theoretical m/z 214.074228, Mass diff 0.004 (0 ppm), Formula C12H10N2O2"
+217.00812	2440330
+218.02858	2231219	"Theoretical m/z 218.026489, Mass diff -0.003 (0 ppm), Formula C8H6F2NO4"
+219.02385	1693582
+231.02382	1947284	"Theoretical m/z 231.025761, Mass diff 0.001 (0 ppm), Formula C13H5F2O2"
+232.03162	6977626	"Theoretical m/z 232.032243, Mass diff 0 (0 ppm), Formula C11H4F2N3O"
+234.01092	2792672
+248.02641	25813254
+249.02985	2369235
+260.06287	5448901	"Theoretical m/z 260.064142, Mass diff 0.001 (4.89 ppm), SMILES O=[N+]C1=CC(=CC([N+]=O)=C1(NCCC))C(F)(F)F, Annotation [C10H12F3N3O2-3H]+, Rule of HR True"
+264.02127	164187104
+265.02472	14900002
+274.06201	4129358
+290.07318	19677018
+291.07675	2160552
+306.06787	107158808
+307.07153	12362124
+316.10846	6390679
+318.10409	7754021
+
+
+NAME: 2,2',3,4,4',5',6-Heptabromodiphenyl ether
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3206.1
+PRECURSORMZ: 722.44855
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Br7O
+INCHIKEY: ILPSCQCLBHQUEM-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 186
+70.07772	97814
+73.04681	116850
+74.01511	420828	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+79.05424	181748
+79.92562	133326
+80.91579	82129
+81.06991	192909
+83.08553	141527
+91.05427	88543
+93.06995	111120
+94.04136	416238
+95.08556	398677
+97.10121	94033
+106.94914	79645	"Theoretical m/z 106.949637, Mass diff 0 (0 ppm), Formula C2H4Br"
+107.08553	124166
+109.10121	200782
+110.10902	60809
+117.92353	81325
+122.10895	71703
+123.1168	125852
+127.92551	61422
+129.92368	54293
+131.08554	52443
+133.01353	71766
+134.01504	140922
+135.02287	466521	"Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
+135.06241	484390
+135.11681	123155
+136.03064	67494
+137.13246	72865
+138.91777	54909	"Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br"
+139.92558	450553
+140.93338	753189	"Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br"
+141.92352	458999
+142.93137	694756
+146.42938	117810
+147.42844	220433
+148.42734	103981
+149.13245	53978
+151.92557	768733
+152.93333	481081	"Theoretical m/z 152.933987, Mass diff 0 (0 ppm), Formula C6H2Br"
+153.92346	759241
+154.93121	447086
+163.14807	140901
+177.16362	65573
+186.88763	192806
+187.38286	102904
+187.88654	198484
+188.88574	58292
+191.17931	387827
+192.18256	67413
+194.84384	106054	"Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2"
+196.84192	239398
+198.87511	86566
+199.8859	81764
+200.88492	242698
+201.88406	237955
+202.87112	70413
+212.9334	112619	"Theoretical m/z 212.933987, Mass diff 0 (0 ppm), Formula C11H2Br"
+213.94139	154689
+214.93123	251447
+215.9393	131389
+216.94693	96146
+218.84386	628373	"Theoretical m/z 218.844499, Mass diff 0 (0 ppm), Formula C5HBr2"
+219.21075	143519
+219.83386	107471
+220.84186	1180261
+221.84976	176861
+222.83977	603105	"Theoretical m/z 222.839414, Mass diff -0.001 (0 ppm), Formula C4HBr2O"
+223.8475	66007
+225.34784	130038
+226.34676	452358
+227.34573	649654
+227.84738	80613
+228.34474	463156
+229.34352	91356
+230.84392	226748	"Theoretical m/z 230.843942, Mass diff 0 (0.1 ppm), SMILES C=1C=C(C=C(C=1)Br)Br, Annotation [C6H4Br2-3H]+, Rule of HR True"
+231.85165	356952
+232.84189	445989
+233.84985	666500
+234.83978	233373	"Theoretical m/z 234.839414, Mass diff -0.001 (0 ppm), Formula C5HBr2O"
+235.84786	340794
+239.84938	59582
+240.84813	219663
+241.847	312711
+242.84613	187070
+247.8468	93674
+249.84453	207846
+251.84241	99187
+278.8045	255831
+279.80344	1184491
+280.30508	129589
+280.80243	2298515
+281.05112	68726
+281.30402	280751
+281.80136	2242036
+282.30307	309057
+282.80032	1131433
+283.30206	137982
+283.79938	193191
+292.85962	632442	"Theoretical m/z 292.860149, Mass diff 0 (0 ppm), Formula C11H3Br2"
+293.86298	62728
+294.85736	1246264
+295.85986	127518
+296.85544	602562	"Theoretical m/z 296.855064, Mass diff -0.001 (0 ppm), Formula C10H3Br2O"
+297.76215	56935
+297.85892	55342
+298.76974	183557	"Theoretical m/z 298.770661, Mass diff 0 (0 ppm), Formula C5H2Br3"
+299.06158	96576
+299.76034	190050
+300.768	543008
+301.75815	154299
+302.76602	554040	"Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O"
+304.76364	177314
+309.76193	131906
+311.76013	398528
+313.75815	406842
+315.75616	118623
+321.86166	65378
+322.85196	120264
+323.86072	123406
+327.75513	197680
+329.75284	194351
+331.75076	62666
+340.77368	65778
+371.77737	64687
+372.76846	194956
+373.77566	229203
+374.78332	316834
+375.7738	243670
+376.68036	137927	"Theoretical m/z 376.681173, Mass diff 0 (0 ppm), Formula C5HBr4"
+376.78134	200844
+377.77222	85855
+378.67859	483836
+380.67654	768383	"Theoretical m/z 380.676088, Mass diff -0.001 (0 ppm), Formula C4HBr4O"
+382.67444	475585
+384.6731	124007
+399.77286	312988
+401.77072	960695
+402.77405	138740
+403.76883	1086144
+404.77231	141772
+405.76651	436582
+408.6713	74051
+450.69574	161552	"Theoretical m/z 450.696823, Mass diff 0.001 (0 ppm), Formula C11H3Br4"
+452.69418	615673
+453.69635	65848
+454.69214	964950	"Theoretical m/z 454.691738, Mass diff -0.001 (0 ppm), Formula C10H3Br4O"
+455.69608	120113
+456.69009	615646
+457.69345	73363
+458.6879	170862
+479.69876	211183
+480.68845	174936
+481.69681	768616
+482.68512	284477
+483.69464	1045053
+484.68134	245527
+485.69275	709496
+486.69647	69254
+487.69134	149664
+557.6106	539208
+558.61359	61518
+559.60846	2704436
+560.61188	330614
+561.60644	5115266
+562.60986	668100
+563.60431	4929560
+564.60785	647484
+565.6023	2279009
+566.60571	325662
+567.59992	438809
+568.60358	53864
+641.53796	132517
+643.53394	175512
+645.53296	127262
+717.44922	223563
+719.44641	679269
+720.44904	87077
+721.44446	1129900
+722.44855	136468
+723.4422	1052584
+724.44501	150739
+725.44025	608927
+726.44202	63366
+727.43866	150476
+
+
+NAME: 2-Chlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1463
+PRECURSORMZ: 188.0363
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H9Cl
+INCHIKEY: LAXBNTIAOJWAOP-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)C2=CC=CC=C2Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 34
+74.01419	533417
+75.02203	943321
+76.02983	2505350
+76.5315	346466
+77.03763	401633
+79.92464	297604
+81.92258	303472
+86.01405	423348	"Theoretical m/z 86.01565, Mass diff 0.001 (0 ppm), Formula C7H2"
+87.0219	741412	"Theoretical m/z 87.023475, Mass diff 0.001 (0 ppm), Formula C7H3"
+91.05313	282116	"Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7"
+94.04018	3602299
+98.01392	570231
+99.02173	528684	"Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
+102.04517	334781	"Theoretical m/z 102.04695, Mass diff 0.001 (0 ppm), Formula C8H6"
+113.03716	330504	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
+114.04501	269649
+125.03702	397016	"Theoretical m/z 125.039125, Mass diff 0.002 (0 ppm), Formula C10H5"
+126.04483	1534786
+127.05261	538298	"Theoretical m/z 127.054775, Mass diff 0.002 (0 ppm), Formula C10H7"
+149.02144	331854
+150.04451	2104637
+151.05228	3215919	"Theoretical m/z 151.054775, Mass diff 0.002 (0 ppm), Formula C12H7"
+152.06006	15521917
+153.06779	6803167
+154.07115	753818
+155.05835	304006
+169.06259	735672
+179.05808	862536
+187.02858	289154	"Theoretical m/z 187.031453, Mass diff 0.002 (0 ppm), Formula C12H8Cl"
+188.03628	26481920
+189.03957	3423899
+190.0332	8676665
+191.03659	1108235
+281.04761	453836
+
+NAME: 2,3-Dichlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1668.2
+PRECURSORMZ: 221.9986
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H8Cl2
+INCHIKEY: XOMKZKJEJBZBJJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 43
+71.08518	268962
+74.01475	590407	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02258	1681216	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03039	1078876	"Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03818	246443
+79.92522	393152
+80.00307	336619
+81.92318	472293
+84.98355	466105	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+85.10076	243229
+86.01467	616139	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02253	623974	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.52952	565085
+93.01086	2930400
+93.51254	337239
+94.00937	940022
+96.98356	243908	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01463	1002304
+99.02244	1019980	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+102.04589	264631	"Theoretical m/z 102.04695, Mass diff 0.001 (0 ppm), Formula C8H6"
+111.02235	590826	"Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
+113.03796	346184	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
+122.0145	254173
+123.02226	320284	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
+125.03793	442830	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
+126.04575	1181286
+149.02257	556672
+150.04558	4093446
+151.05334	3083610
+152.06114	17103588
+153.0645	1867037
+169.06381	645588
+179.05934	791575
+186.02202	2239139
+187.02982	1409602
+188.01904	840718
+189.02684	410334
+207.03124	252990
+221.99858	24157000
+223.00188	2961819
+223.99553	15726746
+224.99886	1559392
+225.99255	2563470
+
+NAME: 2,2',5-Trichlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1753.3
+PRECURSORMZ: 255.95943
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3
+INCHIKEY: DCMURXAZTZQAFB-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 58
+74.01473	698100
+75.02258	1941166	"Theoretical m/z 75.022928, Mass diff 0 (4.63 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
+75.52422	192835
+79.92522	359834
+80.00307	279090
+81.92317	399081
+85.00689	447730	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01466	545204	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02254	452181	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+89.52946	220129
+92.00301	737016
+93.01086	3174334
+93.51252	391095
+94.00938	897673
+96.98351	471628	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01463	1174935
+99.02243	1175632	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+106.50992	414186
+108.98346	260083	"Theoretical m/z 108.983957, Mass diff 0 (4.56 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99125	1987762
+110.49288	372671
+110.98973	1500532
+111.02236	377739	"Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
+111.49136	237804
+111.98829	208536
+122.01444	458058
+123.02227	760680	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
+124.03013	345115
+125.03793	528217	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
+127.97947	415672
+128.97792	368087
+136.00671	185564
+149.03777	882586	"Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5"
+150.04553	5257708
+151.05328	2929650	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
+152.05661	294128
+160.00652	342816
+169.06383	433735
+179.0593	542528
+184.00639	307333
+185.01408	353085
+186.022	17766624
+187.02533	2282768
+188.01901	5770607
+189.02237	683607
+219.98288	613893
+220.99075	8372300
+221.99403	1479334
+222.98776	5499068
+223.99107	755122
+224.98479	904449
+255.95943	13463077
+256.96277	1702580
+257.95645	12969940
+258.95987	1639102
+259.95346	4283280
+260.95688	517672
+261.95062	448898
+
+NAME: 2,4',5-Trichlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1846.2
+PRECURSORMZ: 255.9595
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3
+INCHIKEY: VAHKBZSAUKPEOV-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 50
+74.01473	800654
+75.02258	1978542	"Theoretical m/z 75.022928, Mass diff 0 (4.63 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+79.92521	332985
+80.00304	261413
+81.92317	358491
+85.00687	349108	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01469	555181	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02253	477938	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.00301	865518
+93.01085	2979146
+93.51255	333073
+94.00935	898327
+96.9835	483511	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01463	1144045
+99.02244	1102183	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+106.5099	439622
+108.98335	257970
+109.99123	1988575
+110.4929	367927
+110.98973	1561575
+122.01446	377925
+123.02228	703266	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
+124.03014	373989
+125.03794	507334	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
+127.97944	483873
+128.97795	511451
+136.00678	250303
+150.04555	5197884
+151.05333	2833962	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
+152.05667	265904
+160.00655	428044
+169.06383	405328
+179.0594	535093
+184.00639	364102
+185.01428	486235
+186.022	14344904
+187.02531	1947410
+188.019	4637896
+189.02234	578939
+219.98291	929371
+220.99095	630096	"Theoretical m/z 220.991932, Mass diff 0.001 (4.44 ppm), SMILES C=1C=CC(=C(C=1)C2=CC=C(C=C2)Cl)Cl, Annotation [C12H8Cl2-H]+, Rule of HR True"
+221.98	631869
+222.9881	386702
+255.95947	24666394
+256.9628	3082541
+257.95642	24245546
+258.95981	3165135
+259.95346	7930494
+260.95685	878036
+261.95056	901455
+
+NAME: 2,2',3,5'-Tetrachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1962.9
+PRECURSORMZ: 289.92108
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: ALDJIKXAHSDLLB-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 81
+73.51101	142303
+74.01492	724524	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02277	818142	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+79.92543	209273
+83.97596	254436
+85.0071	520754	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01489	383943	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02274	339438	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.00324	2230809
+92.50491	374855
+93.0018	790784
+96.98377	550081	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01488	1229319
+99.0227	992753	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+106.51019	278562
+107.97586	168416
+108.98372	719188	"Theoretical m/z 108.983957, Mass diff 0 (2.17 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99153	3239478
+110.49319	399941
+110.99003	1828994
+111.02264	227780	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
+111.49168	254298
+111.98856	315403
+120.96438	189954
+121.0645	202745
+122.01477	634872
+123.02258	932459	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+124.03044	320062
+126.97197	1014482
+127.4759	282399
+127.97049	972350
+128.47436	331124
+128.96898	363425
+132.98355	198505	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.99139	172276
+135.0226	259461	"Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
+144.96024	481200	"Theoretical m/z 144.960636, Mass diff 0 (2.73 ppm), SMILES C=1C=C(C=CC=1Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
+145.95876	597010
+146.01471	200768
+146.95718	364240
+147.02243	623489	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03024	334496
+149.03812	727570	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04593	3986756
+151.04927	446630
+158.99902	215793	"Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl"
+160.00693	156295
+169.96794	193315
+182.99895	167833	"Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
+184.00685	1861817
+185.0146	1289750	"Theoretical m/z 185.015803, Mass diff 0.001 (0 ppm), Formula C12H6Cl"
+186.00389	740871
+187.01161	383634
+193.96785	254275
+195.96487	148442
+203.02521	299804
+207.03175	238738
+213.02081	359956
+218.97575	171398	"Theoretical m/z 218.976281, Mass diff 0.001 (2.43 ppm), SMILES C1=CC=C(C=C1)C=2C=C(C=CC=2Cl)Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True"
+219.98349	14036612
+220.98682	1925087
+221.98047	8963622
+222.98381	1199525
+223.97754	1563322
+224.98106	153684
+253.94441	351172
+254.95229	7903185	"Theoretical m/z 254.952961, Mass diff 0.001 (2.63 ppm), SMILES C=1C=CC(=C(C=1)C=2C=C(C=CC=2Cl)Cl)Cl, Annotation [C12H7Cl3-H]+, Rule of HR True"
+255.95554	1315954
+256.94931	7101440
+257.95252	1068678
+258.94644	2237486
+259.9494	226019
+260.94354	183502
+289.92108	10979791	"Theoretical m/z 289.921815, Mass diff 0.001 (2.53 ppm), SMILES C2=CC(C=1C=C(C=CC=1Cl)Cl)=C(C(=C2)Cl)Cl, Annotation [C12H6Cl4]+, Rule of HR False"
+290.92441	1450023
+291.91809	13897702
+292.92145	1823634
+293.9151	6759612
+294.91834	906188
+295.91202	1424174
+296.91538	172025
+
+NAME: 2,3',4,4'-Tetrachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2053
+PRECURSORMZ: 289.92032
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: RKLLTEAEZIJBAU-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 63
+74.01472	759782	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02257	815961	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+79.92521	501562
+81.92316	550676
+83.97572	272618
+84.98354	480060	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.01467	488527	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02251	331956	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.00299	2372045
+92.50468	352514
+93.00156	798398
+96.98348	504122	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01462	1119916
+99.02242	1043145	"Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
+108.98341	718757
+109.99123	3077997
+110.49287	384053
+110.98972	1869323
+111.98826	300586
+122.01444	531434
+123.02226	799142	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
+124.03014	276124
+126.97161	1067457
+127.47557	371123
+127.97012	1056140
+128.47406	342455
+128.96864	347338
+135.02228	288019	"Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
+144.95984	505584
+145.95836	567832
+146.95686	415182
+147.02208	653545	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
+148.02983	345861
+149.03774	1235591	"Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5"
+150.04553	3486860
+151.04884	390748
+169.9675	466282
+171.96455	294304
+184.00636	2128566
+185.01421	1194212	"Theoretical m/z 185.015803, Mass diff 0.001 (0 ppm), Formula C12H6Cl"
+186.00339	819294
+187.01115	359814
+193.96738	260768
+203.02473	269819
+207.0312	260920
+213.02023	328273
+219.98288	11055293
+220.98624	1584601
+221.97989	7185202
+222.98323	912111
+223.97691	1194712
+253.94373	568979
+254.9521	348957
+255.94086	582666
+256.94925	351922
+289.92032	19992814
+290.92371	2571285
+291.9173	25831694
+292.92059	3338852
+293.91428	12615353
+294.91745	1666443
+295.91119	2720361
+296.91449	362984
+
+NAME: 2,2',3,4',5,5',6-Heptachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2394.2
+PRECURSORMZ: 391.80286
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: UDMZPLROONOSEF-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 128
+72.08852	201930
+73.02805	284941
+79.92522	438784
+83.97569	286591
+85.02804	322933
+85.10076	554299
+86.01465	238814	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+89.98734	320235
+90.49128	431437
+90.99515	301618
+91.48975	134384
+94.96787	248983	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.97566	139345
+97.00676	191623	"Theoretical m/z 97.007825, Mass diff 0.001 (0 ppm), Formula C8H"
+98.01463	413426
+99.04359	227869
+100.05137	255527
+106.94436	240643	"Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
+107.47171	227653
+107.97553	735283
+108.47022	453778
+108.94153	405658
+109.00674	398084	"Theoretical m/z 109.007825, Mass diff 0.001 (0 ppm), Formula C9H"
+110.01454	398296
+112.0468	281458
+113.0227	842636
+117.93652	136773
+119.97539	334281
+120.96419	262408
+122.01441	430775
+125.45991	299064
+125.96382	1815793
+126.45847	343328
+126.96233	1794529
+127.46404	139906
+127.96084	532651
+130.94418	205038	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.97543	708965
+132.94127	342007
+133.01283	211407
+133.97247	221444
+142.9442	838819
+143.44818	194114
+143.94269	1105827
+143.97528	306172
+144.44701	199003
+144.94116	714365
+144.98323	174661	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
+146.01428	272123
+148.0677	169500
+155.97513	226418
+157.12132	269727
+160.93242	2341094
+161.43411	328237
+161.93092	3752989
+162.43269	356110
+162.92943	2379199
+163.43108	162382
+163.92793	835256
+166.94411	154478	"Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2"
+178.4169	208524
+178.91133	306372
+179.41559	281967
+179.9098	265698
+179.97514	247666
+180.41417	264679
+180.98315	375808	"Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl"
+181.41223	152005
+181.99069	190295
+183.98775	272950
+191.95164	200456
+195.90106	459831
+196.89958	890917
+197.40108	145045
+197.8981	916404
+198.8965	361394
+199.89504	144184
+207.03114	369551
+214.92053	153457	"Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3"
+215.95163	695389
+216.95967	743588	"Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
+217.9487	542218
+218.95664	418495
+219.94554	128950
+239.88622	145745
+250.92084	130193	"Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3"
+251.92813	4029834
+252.93138	746400
+253.92514	3919401
+254.92844	513169
+255.92226	1258472
+256.92569	153931
+261.88882	150043
+263.88599	175484
+273.84711	130049
+285.8891	606047
+286.89694	878212	"Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4"
+287.88602	755911
+288.8941	632162
+290.89102	486742
+321.86533	7858769
+322.86871	988244
+323.8623	12660539
+324.86554	1657437
+325.85934	7296839
+326.86261	995616
+327.85635	2465626
+328.85919	319403
+329.85333	388814
+356.83404	2286722
+357.83737	447865
+358.83102	5390310
+359.83414	657417
+360.82806	4199480
+361.83139	569049
+362.82504	1804370
+364.82205	417081
+391.80286	5619000
+392.80615	752533
+393.79974	12035656
+394.80307	1579663
+395.79675	11249869
+396.80011	1465218
+397.79373	6257266
+398.79715	768263
+399.7908	1981634
+400.79437	286563
+401.78775	270552
+
+NAME: 2,2',3,4,4',5',6-Heptachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2386
+PRECURSORMZ: 391.80396
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: KQBFUDNJKCZEDQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 130
+73.0071	322859	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+79.92542	269887
+81.92338	222556
+83.97598	291019
+85.00708	309259	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01491	210657	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+89.98759	309280
+90.49154	467081
+90.98609	310809
+91.49001	166132
+95.97588	238066
+97.007	206689	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
+98.01488	409554
+106.94881	215407
+107.47194	229112
+107.97583	693109
+108.47972	444869
+108.94675	407505
+109.00702	687480	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+109.47822	152576
+110.0148	418597
+117.93694	132204
+119.97583	207410
+119.99907	358333	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
+121.00685	210373	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+121.06448	190714
+122.01478	383444
+125.46022	311765
+125.96413	1644150
+126.45875	511513
+126.96263	1563124
+127.46429	300072
+127.96116	494481
+130.94469	187478	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
+131.97577	681470
+132.98355	377368	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97276	243641
+141.93675	129882
+142.9446	857434	"Theoretical m/z 142.944986, Mass diff 0 (2.7 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
+143.44617	151943
+143.9431	1166942
+143.97571	250298
+144.44754	197081
+144.94161	670219
+144.98344	206781	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
+145.9402	127152
+146.01463	732448
+147.02251	282721	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+155.97563	229639
+156.98332	152240	"Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl"
+160.93283	2120012
+161.43451	302834
+161.93132	3607542
+162.433	504291
+162.92986	2364636
+163.43146	293961
+163.92834	698342
+166.94434	157021	"Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2"
+167.95226	159201
+178.41724	276576
+178.91167	204437
+179.41571	525479
+179.91028	272021
+179.97551	511349
+180.41423	442897
+180.90883	140345
+180.98338	336475	"Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl"
+181.4128	182238
+181.99114	883569
+182.99475	206876
+183.9882	245579
+191.95219	229482
+195.90166	330376
+196.90008	865800
+197.89862	786174
+198.89722	395973
+204.91814	144351
+207.03175	128561
+215.95221	617511
+216.9602	670313	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.94925	517172
+218.95732	388346
+237.88977	156343
+239.8869	234757
+250.92111	223913	"Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3"
+251.92879	3606480
+252.93208	664077
+253.92581	3583471
+254.92909	529093
+255.92285	1150412
+256.92602	127619
+257.91977	140850
+261.88986	171743
+263.88681	207125
+273.84808	142436
+285.88965	527571
+286.8978	777748	"Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4"
+287.88681	744102
+288.89487	1070358
+289.88385	449680
+290.89194	523126
+321.86618	7563085
+322.86945	1031354
+323.86316	11917516
+324.86649	1582183
+325.86017	7669694
+326.86356	978237
+327.85718	2445558
+328.86056	317015
+329.85431	396702
+356.83499	1937815	"Theoretical m/z 356.836048, Mass diff 0.001 (2.96 ppm), SMILES C=1C=C(C=C(C=1C=2C(=CC(=C(C=2Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
+357.83844	332845
+358.83197	3880408
+359.83496	541034
+360.82898	2982702
+361.83206	372277
+362.82605	1303304
+363.82907	165468
+364.82309	263167
+391.80396	5824881	"Theoretical m/z 391.804902, Mass diff 0.001 (2.4 ppm), SMILES C2=C(C=1C(=CC(=C(C=1Cl)Cl)Cl)Cl)C(=CC(=C2Cl)Cl)Cl, Annotation [C12H3Cl7]+, Rule of HR False"
+392.80719	723496
+393.80078	12521001
+394.80411	1621834
+395.79773	12232942
+396.80115	1525921
+397.79477	6339693
+398.79822	844384
+399.79184	2041010
+400.79514	256252
+401.78888	370388
+
+NAME: 2,2',3,3',4,4',5-Heptachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2566.5
+PRECURSORMZ: 391.80292
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: RMPWIIKNWPVWNG-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 135
+73.00691	285267	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+79.92522	497008
+81.92317	516408
+83.97575	288023
+85.00684	285638	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.10076	134374
+86.01466	194660	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+89.98741	284526
+90.49126	377427
+90.9952	250310
+91.48982	125661
+94.9679	142108	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.93875	225991
+95.97567	213671
+97.00681	221938	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
+98.01462	471174
+106.94443	182861	"Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
+107.47167	226465
+107.97554	686943
+108.47949	358627
+108.94646	356383
+109.00666	586188	"Theoretical m/z 109.007825, Mass diff 0.001 (0 ppm), Formula C9H"
+109.47804	147677
+110.01463	341701
+117.93654	157827
+119.97557	238164
+119.99886	384766	"Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10"
+120.96418	270175
+121.06416	217775
+122.01444	268954
+125.4599	317580
+125.96382	1576365
+126.45844	492161
+126.96232	1517364
+127.46398	216351
+127.96082	457288
+130.94432	200222	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.97543	588981
+132.98322	364435	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
+133.97252	197949
+141.93651	153522
+142.94424	833115
+143.44859	137054
+143.94273	1171918
+143.99861	257093	"Theoretical m/z 144, Mass diff 0.001 (0 ppm), Formula C12"
+144.44708	188747
+144.94128	705742
+144.98306	185243	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
+146.0143	596260
+147.02203	225600	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
+155.97522	253374
+160.93245	2127845
+161.43413	288869
+161.93094	3497294
+162.43262	466618
+162.92946	2147841
+163.43115	252270
+163.92796	699227
+166.94392	145780	"Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2"
+167.95177	145200
+168.94113	128564	"Theoretical m/z 168.937858, Mass diff -0.004 (0 ppm), Formula C5H4Cl3"
+177.91284	179671
+178.41687	274452
+178.91139	329712
+179.41536	547349
+179.90987	334507
+179.9751	195487
+180.41382	470378
+180.91539	196699
+180.9829	323758	"Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl"
+181.41242	191591
+181.99069	829816
+182.994	197392
+183.98782	231997
+191.95175	154556
+195.90112	256019
+196.89958	540221
+197.89806	580010
+198.89671	270318
+202.92042	128796	"Theoretical m/z 202.922208, Mass diff 0.001 (0 ppm), Formula C8H2Cl3"
+204.91768	172384
+207.0312	346214
+215.95164	574232
+216.95966	592125	"Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
+217.94862	432398
+218.95662	367994
+227.90952	123415
+237.88928	166834
+239.88612	210911
+250.92027	234171	"Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3"
+251.92819	3513595
+252.9174	221565
+252.9314	672425
+253.92517	3514910
+254.92836	480036
+255.92226	1106102
+256.92557	137168
+257.91962	137723
+263.88614	130720
+285.88907	579949
+286.89712	760995	"Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4"
+287.88605	807234
+288.8941	1029028
+289.88324	477468
+290.89124	507395
+292.8887	133057
+321.86536	7165677
+322.86859	965330
+323.86233	11521823
+324.86566	1547131
+325.85938	7550562
+326.86258	955355
+327.85648	2431073
+328.85962	307140
+329.85358	419027
+356.83408	2666135
+357.83777	425679
+358.83108	5071238
+359.8342	719705
+360.82809	3990439
+361.83142	543467
+362.82513	1685743
+363.82831	189526
+364.82193	409632
+391.80292	4714843
+392.80634	602778
+393.7998	10722646
+394.8031	1361180
+395.79675	10228078
+396.80014	1286333
+397.79379	5417086
+398.79718	701478
+399.79077	1692480
+400.7944	230267
+401.78772	325897
+
+NAME: 2,2',3,4,5'-Pentachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2162.5
+PRECURSORMZ: 323.88104
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: OPKYDBFRKPQCBS-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 87
+73.00693	288512	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.51082	211726
+74.01473	533337	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+79.92521	495254
+81.92317	528167
+83.97574	334995
+85.00687	404530	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01468	409701	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.9952	201768
+91.49911	286862
+92.003	1452287
+92.50466	243689
+93.00156	436619
+95.93874	169041
+96.98353	394610	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01463	967709
+99.02245	577212	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97557	357095
+108.98344	1991867	"Theoretical m/z 108.983957, Mass diff 0.001 (4.74 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.48507	269460
+109.98193	1378067
+110.01456	272165
+110.98045	389494
+119.99891	200158	"Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10"
+120.96412	187519
+121.06417	168772
+122.01445	656789
+123.02225	538568	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
+126.97162	3407082
+127.47333	430775
+127.97013	3162041
+128.47182	383504
+128.96864	949516
+131.97545	250042
+132.9832	330180	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
+133.99106	199168
+134.98027	203949
+143.95203	566561
+144.45606	266760
+144.95056	771588
+145.45454	367567
+145.94902	360253
+146.0143	374219
+147.0221	587840	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
+148.02991	516182
+149.03777	770669	"Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5"
+157.99084	230487
+161.94029	344433
+162.93877	573238
+163.93726	345675
+169.96738	190541
+181.99077	246401
+182.99858	680355	"Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
+184.00635	3980850
+185.00969	708350
+186.0034	1203015
+207.03125	267516
+217.9673	1230072
+218.97533	932142	"Theoretical m/z 218.976831, Mass diff 0.001 (0 ppm), Formula C12H5Cl2"
+219.96436	912973
+220.97232	560125
+221.96166	181287
+246.98131	212844
+253.94379	12028852
+254.94708	1628610
+255.9408	11769573
+256.94415	1542635
+257.93787	3838435
+258.94125	442087
+259.93503	420503
+287.90469	198347
+288.91254	4963937
+289.91559	883121
+290.90948	6468896
+291.91269	899010
+292.90656	3141644
+293.90997	376356
+294.90353	673379
+323.88104	10230728
+324.88437	1268942
+325.87805	16493268
+326.88138	2086246
+327.87503	10541702
+328.87842	1348128
+329.87207	3328237
+330.87537	422695
+331.86911	561052
+
+NAME: 2,3,3',4',6-Pentachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2184
+PRECURSORMZ: 323.88104
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: ARXHIJMGSIYYRZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 68
+74.01472	297944	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+81.92318	591579
+83.97573	330814
+85.00685	329783	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.10077	297637
+86.01466	384302	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+91.4991	360130
+92.00301	940442
+93.00157	485347
+96.98351	372424	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01463	928159
+99.02244	567877	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97559	341825
+108.98342	1895866	"Theoretical m/z 108.983957, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.4851	319114
+109.98194	1295246
+110.01456	271803
+110.98042	297727
+122.01444	594083
+122.94332	521402
+123.02226	551919	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
+126.97163	2962211
+127.47337	441108
+127.97013	2826203
+128.47174	367341
+128.96863	650669
+132.98328	402256	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
+143.95206	423092
+144.45615	288851
+144.95053	901228
+146.01433	614231
+147.02212	649383	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
+148.02991	523070
+149.0377	814818	"Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5"
+161.94034	338904
+162.9388	503495
+163.93732	385350
+181.99072	361856
+182.9986	689003	"Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
+184.00636	3762311
+185.00977	703076
+186.00337	1203042
+203.92836	268284
+217.96728	1412510
+218.97531	891473	"Theoretical m/z 218.976831, Mass diff 0.001 (0 ppm), Formula C12H5Cl2"
+219.96431	931222
+220.97235	476116
+253.94379	10444564
+254.9471	1250696
+255.94078	10392588
+256.94412	1338255
+257.93784	3296509
+258.94122	443299
+259.93497	326939
+287.9046	334309
+288.9126	599918	"Theoretical m/z 288.91399, Mass diff 0.001 (4.81 ppm), SMILES C1=CC(=C(C=C1C=2C=C(C=CC=2Cl)Cl)Cl)Cl, Annotation [C12H6Cl4-H]+, Rule of HR True"
+289.90182	489206
+290.9097	597380
+292.90659	408251
+323.88104	15926354
+324.8844	2031161
+325.87805	25273288
+326.88138	3258012
+327.875	14903004
+328.87833	2057742
+329.87198	4895958
+330.87543	513702
+331.86902	709279
+
+NAME: 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2778.4
+PRECURSORMZ: 459.7247
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12HCl9
+INCHIKEY: JFIMDKGRGPNPRQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 181
+79.92521	395408
+81.92316	403842
+83.99908	150977	"Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7"
+89.98736	596196
+90.98586	166927
+94.96783	237907	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.93873	203209
+95.96635	185941
+96.99328	142058
+106.96774	443699	"Theoretical m/z 106.968853, Mass diff 0.001 (0 ppm), Formula C6Cl"
+107.47163	451083
+107.97551	562328
+108.47012	231484
+108.94653	78339
+109.00679	235290	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+117.93656	279233
+118.96775	133263	"Theoretical m/z 118.968853, Mass diff 0.001 (0 ppm), Formula C7Cl"
+119.9336	435798
+119.99883	252390	"Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10"
+124.45209	174261
+124.94132	365189
+125.45062	184586
+125.95449	322200
+126.44919	83605
+126.95303	113538
+129.93651	134921
+130.93501	146374
+130.94429	84083	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.97539	487774
+133.01286	166288
+133.97243	87407
+140.90508	119560	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
+141.93642	477872
+142.44032	487362
+142.93497	353197
+142.96768	491101	"Theoretical m/z 142.968853, Mass diff 0.001 (0 ppm), Formula C9Cl"
+143.43881	655979
+143.93338	479203
+143.99867	764596	"Theoretical m/z 144, Mass diff 0.001 (0 ppm), Formula C12"
+144.43735	294684
+144.94147	96062
+145.00653	232472	"Theoretical m/z 145.007825, Mass diff 0.001 (0 ppm), Formula C12H"
+153.9362	92486
+155.97525	210688
+159.42072	113236
+159.92461	1191481
+160.41928	313193
+160.92313	2059009
+161.42488	365850
+161.92166	1297776
+162.4234	182401
+162.92013	436405
+163.91864	76515
+165.93625	279391
+166.90208	149261
+167.93326	243128
+168.92986	83751
+176.90504	216033
+177.4092	119729
+177.90356	413679
+178.40742	262010
+178.90202	378217
+179.40619	209122
+179.90057	231359
+179.97505	825936
+180.40469	88201
+180.97873	99610
+181.97214	189775
+189.93607	161418
+190.99998	92151
+191.93309	116167
+194.89326	1358496
+195.39479	164963
+195.89175	3035174
+196.39339	405196
+196.89026	2992800
+197.39191	384421
+197.88876	1511830
+198.39038	208587
+198.88725	507792
+201.91264	138934
+203.90984	101011
+207.03124	427451
+212.37762	182273
+213.37613	411082
+213.87074	125398
+213.93594	251077
+214.37466	514996
+214.94398	208662	"Theoretical m/z 214.94553, Mass diff 0.001 (0 ppm), Formula C12HCl2"
+215.37314	311743
+215.93321	144659
+216.3718	128948
+216.94086	129092
+225.91258	122939
+227.9097	125494
+229.86206	264684
+230.8605	672488
+231.3622	83814
+231.85899	852390
+232.36073	100055
+232.85762	677723
+233.35907	93624
+233.85597	312405
+234.85461	93871
+236.88147	84980	"Theoretical m/z 236.883236, Mass diff 0.001 (0 ppm), Formula C8HCl4"
+238.87842	111792
+248.88124	124967	"Theoretical m/z 248.883236, Mass diff 0.001 (0 ppm), Formula C9HCl4"
+249.91249	1256334
+250.91571	324066
+251.90955	1262636
+252.91272	214829
+253.90642	382114
+261.87048	96515
+271.85025	81517
+272.88098	134276	"Theoretical m/z 272.883236, Mass diff 0.002 (0 ppm), Formula C11HCl4"
+273.84698	127246
+274.87854	138663
+275.84421	107174
+281.04974	84050
+283.87344	233812
+284.88138	454883	"Theoretical m/z 284.883236, Mass diff 0.001 (0 ppm), Formula C12HCl4"
+285.87042	329007
+286.87833	570607
+287.86795	202522
+288.87555	277174
+295.85022	79053
+297.8468	115259
+299.84402	77389
+319.84967	2687634
+320.85297	405310
+321.84674	4375286
+322.84992	620271
+323.84375	2861986
+324.84692	377361
+325.84079	936181
+326.84433	124407
+327.83814	165835
+353.81024	98094
+354.81815	506539	"Theoretical m/z 354.820941, Mass diff 0.002 (0 ppm), Formula C12HCl6"
+355.80759	258985
+356.8154	972586
+357.81879	295314
+358.8125	786216
+359.8175	191268
+360.80966	338512
+362.80679	84819
+389.7872	2995297
+390.7905	389706
+391.78421	6729092
+392.78748	895309
+393.7811	6382146
+394.78433	803429
+395.77811	3370432
+396.78156	446649
+397.77512	1075972
+398.77896	133972
+399.77212	205366
+424.75592	1107369
+425.75916	170654
+426.75262	2851357
+427.75668	418277
+428.74972	3175617
+429.75369	462939
+430.74664	2026972
+431.75064	277446
+432.74359	833024
+433.74704	111993
+434.73996	205660
+459.7247	2095029	"Theoretical m/z 459.72696, Mass diff 0.002 (4.92 ppm), SMILES C2=C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl, Annotation [C12HCl9]+, Rule of HR False"
+460.72781	268097
+461.72162	5972664
+462.72501	762190
+463.71823	7586878
+464.72159	965879
+465.71521	5567532
+466.71857	694389
+467.71216	2671020
+468.71552	345326
+469.70929	841394
+470.71298	101467
+471.70606	147213
+
+NAME: 2,2',3,5,5',6-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2211.2
+PRECURSORMZ: 357.84189
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: UHCLFIWDCYOTOL-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 112
+73.00692	366858	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.5108	203769
+74.01473	234622	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+79.92521	534792
+81.92317	576629
+83.97575	269067
+85.00686	377975	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01465	270486	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.49132	334358
+90.99519	297204
+91.49898	275205
+95.93881	223453
+97.00674	259553	"Theoretical m/z 97.007825, Mass diff 0.001 (0 ppm), Formula C8H"
+98.01462	726301
+99.02241	149691	"Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
+107.97556	529962
+108.47948	276682
+108.98341	2120905
+109.48506	367643
+109.98193	1358503
+110.98039	274896
+119.97553	322065
+120.96414	233298
+121.06416	226840
+122.01446	650549
+122.94332	194606
+123.0222	192029	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
+125.96381	1099548
+126.46543	276276
+126.96233	1080604
+127.46389	234522
+127.96082	294848
+130.9444	142052	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.97543	524536
+132.98334	407382	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
+133.97246	207550
+134.98021	167714
+142.94417	171968	"Theoretical m/z 142.94553, Mass diff 0.001 (0 ppm), Formula C6HCl2"
+143.95206	3021386
+144.45366	375907
+144.95053	3823782
+144.98335	172699	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
+145.45221	459665
+145.94904	2259452
+146.01425	553899
+146.45067	221012
+146.9475	356243
+147.02211	857807	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
+148.02989	470858
+155.9752	211385
+156.98306	143788	"Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl"
+157.99077	172701
+160.9324	282304
+161.43672	145659
+161.93092	461620
+162.4352	253028
+162.92949	305781
+163.43347	167863
+168.9829	160825	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
+178.92065	554014
+179.91916	954264
+180.91769	955735	"Theoretical m/z 180.914536, Mass diff -0.004 (0 ppm), Formula C3H5Cl4"
+180.98297	205165	"Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl"
+181.91608	313707
+181.99071	620936
+182.91457	146813
+182.9985	912816	"Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
+183.98779	297581
+184.99564	213146
+191.95186	173266
+193.94873	149610
+207.03122	311348
+215.95171	155449
+216.95944	417154	"Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
+217.96727	4129540
+218.97058	734581
+219.96431	2595534
+220.96764	356817
+221.96133	476354
+251.92815	747483
+252.93613	890020	"Theoretical m/z 252.937858, Mass diff 0.001 (0 ppm), Formula C12H4Cl3"
+253.92519	782382
+254.93326	824423
+255.92224	316961
+256.93048	279634
+287.90463	9516322
+288.90793	1272921
+289.90164	12342542
+290.90494	1550773
+291.89871	5913194
+292.90207	742783
+293.89581	1331757
+294.89877	170673
+322.87314	4936366
+323.87656	727585
+324.87021	7911468
+325.87341	1050921
+326.86722	4986988
+327.87039	626498
+328.86423	1605295
+329.86758	212505
+330.86139	280175
+357.84189	7209536
+358.84522	948403
+359.83887	13922027
+360.84226	1740135
+361.83588	10802318
+362.83929	1433729
+363.83289	4586166
+364.83618	583036
+365.82962	1102826
+366.83286	143331
+
+NAME: 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2592.5
+PRECURSORMZ: 421.81342
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H5Cl7O
+INCHIKEY: KMYYWRRSXKVAQO-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC1=C(C(=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 187
+79.92521	466680
+81.06949	126794
+81.92316	464785
+83.98739	443558
+84.98585	141454	"Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl"
+85.00687	261649	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.96282	166553	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
+88.96793	124203
+89.98735	219320
+94.96783	167329	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.93877	124939
+95.97568	113926
+96.98354	174451	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.0146	117270
+101.47178	196291
+102.47023	109670
+107.97557	263996
+108.94155	253563
+109.00678	427249	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+110.01459	153807
+116.90531	128592	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
+118.90231	266580
+118.94846	132139
+119.45989	276925
+119.97553	380947
+120.45847	273020
+120.96413	126856
+121.06416	138238
+122.01447	120226
+125.4599	124194
+125.96381	142151
+126.45842	130955
+126.96229	140296
+129.93645	134215
+130.94431	192734	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.97545	519321
+132.94133	134010
+133.00659	344321	"Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H"
+133.97238	99972
+134.01445	299884
+136.94426	324794
+137.43898	141555
+137.94281	422895
+138.94127	181386
+140.90524	315576	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
+141.9364	99857
+142.9442	717420
+143.94275	661787
+143.97536	222219
+144.94118	405295
+144.98312	146302	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
+146.01428	266795
+154.42856	503919
+154.94395	191759	"Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2"
+155.42703	701969
+155.92868	101906
+155.97514	221272
+156.42561	487210
+156.94109	165437
+157.42419	141427
+166.90218	146978	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
+167.97522	171314
+168.98294	432851	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
+169.972	102153
+170.9799	118926
+177.91269	138705
+178.91147	288719
+178.96346	117308
+179.90984	158881
+179.97502	152113
+181.99083	101348
+202.9438	188321	"Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
+203.95177	171723
+204.94106	190207	"Theoretical m/z 204.937858, Mass diff -0.004 (0 ppm), Formula C8H4Cl3"
+205.94876	130244
+207.03122	303864
+211.90471	216208
+212.90338	172974	"Theoretical m/z 212.906558, Mass diff 0.003 (0 ppm), Formula C9Cl3"
+213.90157	102315
+214.92055	302320	"Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3"
+215.95154	263235
+216.91763	319001	"Theoretical m/z 216.914536, Mass diff -0.004 (0 ppm), Formula C6H5Cl4"
+217.94868	229996
+218.91466	103063	"Theoretical m/z 218.917123, Mass diff 0.002 (0 ppm), Formula C8H2Cl3O"
+238.92033	2331886	"Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
+239.92345	334316
+240.91734	2215101	"Theoretical m/z 240.914536, Mass diff -0.003 (0 ppm), Formula C8H5Cl4"
+241.92035	272711
+242.91443	674768	"Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O"
+249.88925	106587
+250.92036	180490	"Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3"
+251.85886	119130
+251.92824	568780
+252.9174	165025	"Theoretical m/z 252.914536, Mass diff -0.003 (0 ppm), Formula C9H5Cl4"
+253.92517	564352
+255.92246	212447
+260.8396	101721	"Theoretical m/z 260.836591, Mass diff -0.004 (0 ppm), Formula C4H3Cl6"
+263.88599	102676
+272.88135	244329	"Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4"
+273.88922	807022
+274.87857	407383	"Theoretical m/z 274.875564, Mass diff -0.004 (0 ppm), Formula C8H4Cl5"
+275.88614	1076744
+276.87588	154605	"Theoretical m/z 276.87815, Mass diff 0.002 (0 ppm), Formula C10HCl4O"
+277.88324	471921
+284.85788	255674	"Theoretical m/z 284.859913, Mass diff 0.001 (0 ppm), Formula C9H2Cl5"
+285.88907	490486
+286.85492	481886	"Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6"
+287.88599	827129
+288.85214	419751	"Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O"
+289.88309	476430
+290.849	186161	"Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O"
+291.88028	152232
+301.884	194652
+303.88101	264342
+305.87769	119943
+308.85764	3794673	"Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5"
+309.86099	529643
+310.85471	6249868	"Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6"
+311.858	822081
+312.85172	3994645	"Theoretical m/z 312.854828, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O"
+313.85495	463850
+314.84872	1296956	"Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O"
+315.85181	145959
+316.84576	218757
+318.81848	135574	"Theoretical m/z 318.820941, Mass diff 0.002 (0 ppm), Formula C9HCl6"
+320.8154	405772	"Theoretical m/z 320.813269, Mass diff -0.003 (0 ppm), Formula C6H4Cl7"
+321.86517	326852
+322.81259	353096	"Theoretical m/z 322.815856, Mass diff 0.003 (0 ppm), Formula C8HCl6O"
+322.85446	133754	"Theoretical m/z 322.852241, Mass diff -0.003 (0 ppm), Formula C9H5Cl6"
+323.86243	531808
+324.80963	217785	"Theoretical m/z 324.808184, Mass diff -0.002 (0 ppm), Formula C5H4Cl7O"
+324.85165	124531	"Theoretical m/z 324.854828, Mass diff 0.003 (0 ppm), Formula C11H2Cl5O"
+325.85928	329324
+327.85693	139673
+336.85239	523763	"Theoretical m/z 336.854828, Mass diff 0.002 (0 ppm), Formula C12H2Cl5O"
+338.84936	856251	"Theoretical m/z 338.847156, Mass diff -0.003 (0 ppm), Formula C9H5Cl6O"
+339.85159	109741
+340.8464	513497
+342.81848	578622	"Theoretical m/z 342.820941, Mass diff 0.002 (0 ppm), Formula C11HCl6"
+344.81543	756640	"Theoretical m/z 344.813269, Mass diff -0.003 (0 ppm), Formula C8H4Cl7"
+345.82156	139169
+346.81241	677801	"Theoretical m/z 346.815856, Mass diff 0.003 (0 ppm), Formula C10HCl6O"
+347.82037	121522
+348.80963	286568	"Theoretical m/z 348.808184, Mass diff -0.002 (0 ppm), Formula C7H4Cl7O"
+351.87555	193345
+353.87262	328750
+355.82599	425152
+357.82318	418476
+359.82004	299703
+361.81699	129467
+371.82101	143538
+373.81799	375845
+375.83383	440760
+377.83069	235386
+378.79501	3079515	"Theoretical m/z 378.797619, Mass diff 0.002 (0 ppm), Formula C11H2Cl7"
+379.79822	406023
+380.79205	6835458
+381.79535	801368
+382.789	6705656	"Theoretical m/z 382.792533, Mass diff 0.003 (0 ppm), Formula C10H2Cl7O"
+383.79233	785784
+384.7861	3510612
+385.78943	407994
+386.78311	1116363
+387.7865	152032
+388.78021	213314
+388.84097	198012
+390.83865	156569
+406.78989	1208566
+407.79291	141602
+408.7869	2694138
+409.7905	348952
+410.78394	2583766
+411.78744	314966
+412.78107	1325370
+413.78442	168994
+414.77802	404228
+421.81342	4294546	"Theoretical m/z 421.815461, Mass diff 0.002 (4.84 ppm), SMILES O(C2=C(C(=C(C1=CC(=C(C=C1Cl)Cl)Cl)C(=C2Cl)Cl)Cl)Cl)C, Annotation [C13H5Cl7O]+, Rule of HR False"
+422.81677	590574
+423.81036	9957727
+424.81369	1233446
+425.80731	9539148
+426.81036	1255016
+427.80392	4945008
+428.80753	601277
+429.80087	1526212
+430.80423	214489
+431.79828	267497
+
+NAME: 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2492.5
+PRECURSORMZ: 387.85245
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H6Cl6O
+INCHIKEY: TXGGVMUGQFGMGI-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC1=C(C(=CC(=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 192
+71.98742	207622
+73.00694	245383	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+74.01474	132408	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+79.92522	407626
+80.91537	113676
+81.92316	414761
+82.94455	171355	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+83.98745	411995
+84.4913	272949
+84.9416	179158
+85.00687	527479	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.4898	119582
+86.01466	398137	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+86.96284	124531	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
+87.02247	136166	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.96786	119705
+90.49126	126706
+95.97559	276296
+96.98353	363726	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01465	469198
+98.98055	200702
+101.97559	148773
+102.47958	203389
+102.98348	303064
+103.48734	309556
+104.02512	171683	"Theoretical m/z 104.026215, Mass diff 0.001 (0 ppm), Formula C7H4O"
+104.06152	113586
+104.4859	126003
+106.94447	469467	"Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
+107.97558	349369
+108.94152	789123
+109.00678	479006	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+110.01459	504490
+111.02237	157239	"Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
+116.98089	121272
+117.97929	124483
+119.45998	132624
+119.96385	717444
+120.4678	588621
+120.98331	709042	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
+121.06419	405489
+121.46629	527546
+121.96088	241931
+122.0144	457803
+122.46478	141843
+122.94335	160832
+122.96205	172253
+122.98034	143296
+125.96374	297111
+126.96231	307033
+128.00163	121592
+130.94434	333713	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.97546	350428
+132.94128	576031
+132.98335	330075	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
+133.96124	184311
+134.01442	497586
+134.96907	436644
+135.02217	757577	"Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
+135.96754	261658
+136.96608	131035
+137.0379	175924	"Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
+137.44818	617690
+137.94984	121094
+138.4467	756716
+139.44522	363634
+140.90514	174778	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
+142.9442	282616
+143.97537	340406
+144.98311	491938	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
+146.01428	334319
+146.98018	208870
+154.94409	162607	"Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2"
+156.94109	180348
+161.93094	162509
+168.98297	410298	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
+169.99086	241283
+170.97995	161545	"Theoretical m/z 170.976831, Mass diff -0.004 (0 ppm), Formula C8H5Cl2"
+170.99861	884778	"Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl"
+171.95076	226019
+172.00641	204589
+172.9956	236875
+180.95961	282475	"Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2"
+181.99075	270718
+182.95665	221769	"Theoretical m/z 182.953508, Mass diff -0.004 (0 ppm), Formula C6H6Cl3"
+183.98775	120439
+194.9243	125602
+195.92281	112990
+202.94406	164930	"Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
+203.92859	177495
+204.95949	2197636	"Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2"
+205.96745	670782
+206.95656	1908766	"Theoretical m/z 206.953508, Mass diff -0.004 (0 ppm), Formula C8H6Cl3"
+207.0312	210987
+207.96481	410390
+208.97218	558113
+209.01042	521069
+214.92053	374845	"Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3"
+215.95164	190979
+216.9175	522679	"Theoretical m/z 216.914536, Mass diff -0.004 (0 ppm), Formula C6H5Cl4"
+217.96735	604025
+218.91452	257560	"Theoretical m/z 218.917123, Mass diff 0.002 (0 ppm), Formula C8H2Cl3O"
+219.96451	381385
+238.92035	480287	"Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
+239.92827	868743
+240.93619	1560404	"Theoretical m/z 240.937858, Mass diff 0.001 (0 ppm), Formula C11H4Cl3"
+241.9254	932126
+242.93323	1225045	"Theoretical m/z 242.930186, Mass diff -0.004 (0 ppm), Formula C8H7Cl4"
+243.92235	370435
+244.93034	352471
+250.89694	280960	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
+251.8862	115947
+251.92815	634359
+252.89397	450219	"Theoretical m/z 252.891214, Mass diff -0.003 (0 ppm), Formula C6H6Cl5"
+253.92523	696545
+254.89102	238304	"Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O"
+255.92253	292267
+263.88614	125126
+267.92306	214288
+268.93112	159806
+269.93875	2802249
+270.9419	516880
+271.93579	2531134
+272.93906	383262
+273.93292	894381
+274.89697	4358276	"Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4"
+275.90008	696328
+276.89392	5671406	"Theoretical m/z 276.891214, Mass diff -0.003 (0 ppm), Formula C8H6Cl5"
+277.89719	720278
+278.89093	2946984	"Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O"
+279.89426	332677
+280.88797	739435
+284.85785	678811	"Theoretical m/z 284.859913, Mass diff 0.002 (0 ppm), Formula C9H2Cl5"
+286.85492	1184810	"Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6"
+287.90478	640103
+288.85196	848418	"Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O"
+288.8941	135665	"Theoretical m/z 288.891214, Mass diff -0.003 (0 ppm), Formula C9H6Cl5"
+289.90167	772281
+290.84897	328944	"Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O"
+291.8988	312870
+302.89163	674714	"Theoretical m/z 302.8938, Mass diff 0.002 (0 ppm), Formula C12H3Cl4O"
+303.89996	479219
+304.88864	1267448	"Theoretical m/z 304.886128, Mass diff -0.003 (0 ppm), Formula C9H6Cl5O"
+305.89676	644932
+306.90472	909112
+307.8938	354328
+308.85757	946075	"Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5"
+309.86645	238048
+310.8548	1013742	"Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6"
+311.86322	270824
+312.85181	687625	"Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O"
+313.86008	178126
+314.84885	218877	"Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O"
+317.91495	202481
+319.91186	230114
+321.86533	361231
+323.86249	400093
+325.8595	277704
+337.86005	154868
+339.87579	3224567
+340.87924	446891
+341.87283	4805152
+342.87631	664214
+343.86981	3054677
+344.83408	3904686	"Theoretical m/z 344.836591, Mass diff 0.002 (0 ppm), Formula C11H3Cl6"
+345.86685	1376137
+346.83106	6921278
+347.8345	889263
+348.82809	5325698	"Theoretical m/z 348.831506, Mass diff 0.003 (0 ppm), Formula C10H3Cl6O"
+349.83145	618122
+350.8251	2257997
+351.82819	276279
+352.82224	525664
+372.82886	3642886
+373.83234	431901
+374.82593	6866244
+375.82928	882477
+376.82294	5340202
+377.82629	680417
+378.81988	2300421
+379.82306	291554
+380.81702	531101
+387.85245	5627412
+388.85584	783457
+389.84943	10861496
+390.85275	1470425
+391.84644	8457637
+392.84985	1164699
+393.84323	3586330
+394.84653	524131
+395.8403	860545
+396.84418	111222
+
+NAME: 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2554.1
+PRECURSORMZ: 387.85245
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H6Cl6O
+INCHIKEY: AMJYFQPBRAAINT-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC1=C(C=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 164
+79.92521	408303
+81.92316	463191
+82.94454	124703	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+83.98741	339172
+84.4913	178071
+84.9859	162438	"Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl"
+85.00684	324795	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01468	237533	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+95.97566	206966
+96.98351	268024	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01462	399793
+101.47172	124350
+101.97564	115634
+102.47029	139720
+106.94444	453194	"Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
+107.97555	274032
+108.9415	686236
+108.98338	379020	"Theoretical m/z 108.984503, Mass diff 0.001 (0 ppm), Formula C6H2Cl"
+110.01453	298217
+110.93845	121113
+119.45996	139683
+119.96385	467343
+120.45847	142584
+120.96214	433550	"Theoretical m/z 120.96118, Mass diff -0.002 (0 ppm), Formula C4H3Cl2"
+121.06415	268817
+121.96088	113630
+122.01438	262172
+122.94334	124118
+125.96384	283028
+126.96236	375083
+128.00163	149835
+130.94437	242762	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.97546	341857
+132.94132	445579
+132.98328	294801	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
+133.97255	130407
+134.01444	320922
+135.0222	280012	"Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
+137.44815	703262
+137.94972	181619
+138.44669	1007983
+138.94832	140192
+139.44518	487997
+140.90523	129422	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
+142.90219	205479
+143.95198	324528
+144.95055	298125
+144.98317	114730	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
+146.01422	267678
+147.02211	110252	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
+149.02249	762090
+154.94411	122472	"Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2"
+155.9753	156100
+156.94121	134588
+161.93097	143660
+167.97524	114277
+168.94099	115780	"Theoretical m/z 168.937858, Mass diff -0.004 (0 ppm), Formula C5H4Cl3"
+168.98308	323142	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
+169.99075	250560
+173.41544	147008
+174.4138	133531
+180.95966	186181	"Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2"
+181.99069	234666
+182.9568	199650	"Theoretical m/z 182.953508, Mass diff -0.004 (0 ppm), Formula C6H6Cl3"
+183.98781	134547
+193.92583	172672
+194.92435	357585
+195.92291	259289
+196.92146	111957
+202.94395	143801	"Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
+203.9283	144043
+204.95953	1827679	"Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2"
+205.96286	325179
+206.95659	1120235	"Theoretical m/z 206.953508, Mass diff -0.004 (0 ppm), Formula C8H6Cl3"
+207.03119	282095
+207.95984	162685
+208.95361	181398
+215.92845	171617
+216.95979	218027	"Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
+217.96735	595415
+218.95664	177659	"Theoretical m/z 218.953508, Mass diff -0.004 (0 ppm), Formula C9H6Cl3"
+219.96429	467996
+221.97989	119782
+238.92049	438435	"Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
+239.92831	647075
+240.9174	500621	"Theoretical m/z 240.914536, Mass diff -0.003 (0 ppm), Formula C8H5Cl4"
+241.92528	616090
+242.9145	216987	"Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O"
+243.92241	187003
+250.89694	210532	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
+251.9281	567816
+252.89392	358186	"Theoretical m/z 252.891214, Mass diff -0.003 (0 ppm), Formula C6H6Cl5"
+253.92516	790748
+254.89101	286640	"Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O"
+254.93407	149521	"Theoretical m/z 254.930186, Mass diff -0.004 (0 ppm), Formula C9H7Cl4"
+255.94081	452644
+274.89697	4019116	"Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4"
+275.90021	613360
+276.89389	4985355	"Theoretical m/z 276.891214, Mass diff -0.003 (0 ppm), Formula C8H6Cl5"
+277.89712	644378
+278.8909	2452055	"Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O"
+279.89416	273008
+280.88797	503104
+282.94644	122674	"Theoretical m/z 282.948423, Mass diff 0.001 (0 ppm), Formula C13H6Cl3O"
+284.85782	496323	"Theoretical m/z 284.859913, Mass diff 0.002 (0 ppm), Formula C9H2Cl5"
+284.94357	130799
+286.85492	908774	"Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6"
+287.90472	633201
+288.85196	653951	"Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O"
+288.89401	148938	"Theoretical m/z 288.891214, Mass diff -0.003 (0 ppm), Formula C9H6Cl5"
+289.90176	826763
+290.84894	273427	"Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O"
+290.90469	111221
+291.89877	449925
+293.89627	111329
+302.8916	422527	"Theoretical m/z 302.8938, Mass diff 0.002 (0 ppm), Formula C12H3Cl4O"
+304.88873	553409	"Theoretical m/z 304.886128, Mass diff -0.003 (0 ppm), Formula C9H6Cl5O"
+306.88568	256523
+308.8577	606028	"Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5"
+309.86584	156672
+310.85477	883119	"Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6"
+311.86316	277952
+312.85187	623244	"Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O"
+313.8591	178467
+314.849	226983	"Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O"
+317.91495	282509
+318.9043	120235
+319.91196	370760
+321.90921	421691
+323.86233	428989
+325.85944	285524
+337.86032	1022994
+338.86264	108070
+339.85718	1609580
+340.86121	113335
+341.85416	1034901
+343.85147	319431
+344.83404	3856844	"Theoretical m/z 344.836591, Mass diff 0.002 (0 ppm), Formula C11H3Cl6"
+345.83752	490643
+346.83106	7370713
+347.83447	887528
+348.82806	5882534	"Theoretical m/z 348.831506, Mass diff 0.003 (0 ppm), Formula C10H3Cl6O"
+349.83139	719392
+350.8251	2479706
+351.8284	300038
+352.8223	604518
+352.88351	545540
+354.88055	834124
+355.88608	123841
+356.87756	563261
+358.87494	173121
+372.82886	566483
+374.82593	1068405
+376.82309	847808
+378.82022	341068
+387.85245	5600522
+388.85584	743067
+389.84943	10622596
+390.85281	1486230
+391.8464	8467188
+392.84979	1237118
+393.84323	3556111
+394.84674	494772
+395.84024	865846
+
+NAME: 2,2',3,4,5,5'-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2321.8
+PRECURSORMZ: 357.84189
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: UCLKLGIYGBLTSM-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 104
+73.00691	375038	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.5108	170212
+74.01471	257333	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+79.92521	437594
+81.92316	448356
+83.97572	235199
+85.00687	341815	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01466	247501	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.49127	331818
+90.99519	231245
+91.49912	201227
+95.97566	207100
+97.00678	287126	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
+98.01463	640045
+99.02242	260580	"Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
+107.97557	502521
+108.47949	284603
+108.98343	1944183	"Theoretical m/z 108.983957, Mass diff 0.001 (4.83 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.48509	330266
+109.98193	1260927
+110.98045	247057
+119.97543	377027
+121.00654	220954	"Theoretical m/z 121.007825, Mass diff 0.001 (0 ppm), Formula C10H"
+121.06414	232185
+122.01443	569552
+123.02224	168507	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
+125.96381	1206845
+126.46541	238272
+126.96233	1092914
+127.464	218458
+127.96087	287947
+130.94426	147273	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.97545	529210
+132.9832	333012	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
+133.97238	210761
+134.96895	160435
+143.95204	2926456
+144.45371	404718
+144.95053	3740158
+144.98312	149988	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
+145.45215	499794
+145.94902	2292808
+146.01428	513367
+146.45071	191196
+146.94757	885559
+147.02208	512252	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
+148.02991	493855
+155.97516	184866
+156.98305	147141	"Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl"
+157.99078	159839
+160.93239	273129
+161.43646	176309
+161.93092	459357
+162.43512	376758
+162.9294	297491
+163.43349	222590
+168.94132	162283
+178.92053	396772
+179.9191	734850
+180.91768	685758	"Theoretical m/z 180.914536, Mass diff -0.004 (0 ppm), Formula C3H5Cl4"
+181.91618	228030
+181.99066	597332
+182.99857	735514	"Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
+183.98779	308570
+184.99558	226845
+207.03122	211758
+216.95952	367882	"Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
+217.96726	3954508
+218.97055	707635
+219.96429	2509556
+220.96756	344486
+221.9613	426224
+251.92815	854654
+252.93632	816819
+253.92512	919382
+254.93333	786498
+255.92213	362700
+256.93018	246057
+287.90463	9688356
+288.90796	1368759
+289.90164	12921190
+290.90497	1697073
+291.89868	6107624
+292.90201	791015
+293.89572	1370379
+294.89923	160188
+322.87314	3665519
+323.87653	630104
+324.87021	5778557
+325.87329	776757
+326.86722	3824430
+327.87027	485730
+328.86423	1210790
+329.86746	152454
+330.86142	193983
+357.84189	7422704
+358.84528	923789
+359.83887	14454377
+360.84228	1803809
+361.83588	11352855
+362.8392	1425279
+363.83289	4761034
+364.83621	621972
+365.82977	1129959
+
+NAME: Praziquantel
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2970.6
+PRECURSORMZ: 312.18323
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H24N2O2
+INCHIKEY: FSVJFNAIGNNGKK-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 57
+77.0386	306266	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04646	248924	"Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05427	301814	"Theoretical m/z 79.054228, Mass diff 0 (0.53 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+81.06993	224383	"Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08555	799331	"Theoretical m/z 83.085529, Mass diff 0 (0.25 ppm), SMILES C1CCCCC1, Annotation [C6H12-H]+, Rule of HR True"
+89.03861	162379	"Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05429	389257	"Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+95.08558	113142	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+98.06013	135157	"Theoretical m/z 98.060037, Mass diff 0 (0.95 ppm), SMILES O=C(N(C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
+102.04642	150884	"Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-4H]+, Rule of HR False"
+103.05427	575612	"Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.0257	328376	"Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
+105.06995	638589	"Theoretical m/z 105.069873, Mass diff 0 (0.73 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True"
+109.10125	130421	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+110.07268	169156	"Theoretical m/z 110.072615, Mass diff 0 (0.59 ppm), SMILES O=CC1CCCCC1, Annotation [C7H12O-2H]+, Rule of HR False"
+113.04715	1041165
+114.05502	232706	"Theoretical m/z 114.054958, Mass diff 0 (0.54 ppm), SMILES O=CCN(C(=O)C)C, Annotation [C5H9NO2-H]+, Rule of HR True"
+115.05426	1493453	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06207	426222	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06988	1388419	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07326	153042
+126.05501	327016	"Theoretical m/z 126.054956, Mass diff 0 (0.43 ppm), SMILES O=CCNC(=O)CCC, Annotation [C6H11NO2-3H]+, Rule of HR True"
+128.0621	492759	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06992	477826	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.0652	4778718	"Theoretical m/z 130.065118, Mass diff 0 (0.63 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-3H]+, Rule of HR True"
+131.07301	1957533	"Theoretical m/z 131.072943, Mass diff 0 (0.51 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-2H]+, Rule of HR False"
+132.0808	10760813	"Theoretical m/z 132.080768, Mass diff 0 (0.24 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-H]+, Rule of HR True"
+133.08414	1115873
+143.073	219384	"Theoretical m/z 143.072949, Mass diff 0 (0.36 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-4H]+, Rule of HR False"
+144.0808	779176	"Theoretical m/z 144.080774, Mass diff 0 (0.18 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-3H]+, Rule of HR True"
+145.08859	3345752	"Theoretical m/z 145.088599, Mass diff 0 (0.06 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-2H]+, Rule of HR False"
+146.09639	3273618	"Theoretical m/z 146.096424, Mass diff 0 (0.23 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-H]+, Rule of HR True"
+147.09976	355619
+152.07065	134334	"Theoretical m/z 152.070602, Mass diff 0 (0.32 ppm), SMILES O=CCNC(=O)CCCCC, Annotation [C8H15NO2-5H]+, Rule of HR True"
+156.08072	219625	"Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
+157.08856	241701
+158.09638	108585	"Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
+159.09166	252700	"Theoretical m/z 159.091668, Mass diff 0 (0.05 ppm), SMILES NCC2NCCC1=CC=CC=C12, Annotation [C10H14N2-3H]+, Rule of HR True"
+171.09164	214971	"Theoretical m/z 171.091674, Mass diff 0 (0.2 ppm), SMILES C1=CC=C2C(=C1)CCNC2CNC, Annotation [C11H16N2-5H]+, Rule of HR True"
+172.0757	147916	"Theoretical m/z 172.075693, Mass diff 0 (0.04 ppm), SMILES O=CN2CCC1=CC=CC=C1C2C, Annotation [C11H13NO-3H]+, Rule of HR True"
+173.1073	1355909	"Theoretical m/z 173.107324, Mass diff 0 (0.14 ppm), SMILES C1=CC=C2C(=C1)CCNC2CNC, Annotation [C11H16N2-3H]+, Rule of HR True"
+174.09128	397045	"Theoretical m/z 174.091343, Mass diff 0 (0.36 ppm), SMILES O=CN2CCC1=CC=CC=C1C2C, Annotation [C11H13NO-H]+, Rule of HR True"
+181.10963	147936	"Theoretical m/z 181.109732, Mass diff 0 (0.56 ppm), SMILES O=CCN(C(=O)C1CCCCC1)C, Annotation [C10H17NO2-2H]+, Rule of HR False"
+184.09946	250159	"Theoretical m/z 184.100048, Mass diff 0 (0 ppm), Formula C12H12N2"
+185.08347	4654317	"Theoretical m/z 185.083508, Mass diff 0 (0.2 ppm), SMILES O=C(N2CCC1=CC=CC=C1C2C)C, Annotation [C12H15NO-4H]+, Rule of HR False"
+185.10722	394872	"Theoretical m/z 185.107873, Mass diff 0 (0 ppm), Formula C12H13N2"
+186.08687	658699
+187.08647	261804
+199.08656	173584	"Theoretical m/z 199.086593, Mass diff 0 (0.16 ppm), SMILES O=CN(C)CC2NCCC1=CC=CC=C12, Annotation [C12H16N2O-5H]+, Rule of HR True"
+200.09438	451643
+201.10217	6029831	"Theoretical m/z 201.102237, Mass diff 0 (0.33 ppm), SMILES O=C3N2CCC1=CC=CC=C1C2CNC3, Annotation [C12H14N2O-H]+, Rule of HR True"
+202.10545	1046476
+203.11789	130369	"Theoretical m/z 203.117887, Mass diff 0 (0.01 ppm), SMILES O=C3N2CCC1=CC=CC=C1C2CNC3, Annotation [C12H14N2O+H]+, Rule of HR True"
+207.03233	149223
+284.18842	311323
+312.18323	3172432	"Theoretical m/z 312.183228, Mass diff 0 (0.01 ppm), SMILES O=C4N2CCC1=CC=CC=C1C2CN(C(=O)C3CCCCC3)C4, Annotation [C19H24N2O2]+, Rule of HR False"
+313.1868	648690
+
+NAME: Mexacarbate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1812.3
+PRECURSORMZ: 222.13622
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H18N2O2
+INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 39
+77.03854	2256996	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05421	1074503	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+85.10116	653002	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+91.05421	4572119	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05756	523320
+93.06989	741400	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.06512	447481	"Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N"
+95.08551	453075	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.08073	636116	"Theoretical m/z 96.081324, Mass diff 0 (0 ppm), Formula C6H10N"
+103.0542	487933	"Theoretical m/z 103.054223, Mass diff 0 (0.23 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-3H]+, Rule of HR True"
+105.06988	1084494	"Theoretical m/z 105.069873, Mass diff 0 (0.06 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+106.06511	1437981	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.04911	1355965	"Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+117.06982	868669	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.06504	722312	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.04913	889369	"Theoretical m/z 119.049142, Mass diff 0 (0.1 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True"
+120.08075	2193836	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.06474	3190186	"Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
+122.07254	3230159	"Theoretical m/z 122.072617, Mass diff 0 (0.63 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O]+, Rule of HR False"
+123.08033	1330481	"Theoretical m/z 123.080442, Mass diff 0 (0.91 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O+H]+, Rule of HR True"
+130.06511	455603	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+132.08075	957777	"Theoretical m/z 132.080774, Mass diff 0 (0.18 ppm), SMILES C=1C=CC(=C(C=1)N(C)C)C, Annotation [C9H13N-3H]+, Rule of HR True"
+133.0522	1745059	"Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO"
+133.06476	3657723	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+134.07253	23412092	"Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O"
+135.08026	6512428	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.08376	695587
+136.112	1372176	"Theoretical m/z 136.112074, Mass diff 0 (0.54 ppm), SMILES C=1C=CC(=C(C=1)N(C)C)C, Annotation [C9H13N+H]+, Rule of HR True"
+148.07562	5302633	"Theoretical m/z 148.075693, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-3H]+, Rule of HR True"
+149.08353	5961968
+150.09128	22707954	"Theoretical m/z 150.091343, Mass diff 0 (0.42 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
+151.0946	2199419
+162.09129	521156	"Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
+163.09904	435000	"Theoretical m/z 163.099158, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C(=C(C=1)C)N(C)C)C, Annotation [C10H15NO-2H]+, Rule of HR False"
+164.10704	26040832	"Theoretical m/z 164.106983, Mass diff 0 (0.35 ppm), SMILES OC=1C=C(C(=C(C=1)C)N(C)C)C, Annotation [C10H15NO-H]+, Rule of HR True"
+165.11468	40249436
+166.11803	4044604
+222.13622	3625702	"Theoretical m/z 222.136277, Mass diff 0 (0.26 ppm), SMILES O=C(OC=1C=C(C(=C(C=1)C)N(C)C)C)NC, Annotation [C12H18N2O2]+, Rule of HR False"
+223.13939	473880
+
+NAME: Aminocarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1743.2
+PRECURSORMZ: 208.12054
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H16N2O2
+INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C=CC(=C1)OC(=O)NC)N(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 29
+77.03853	2299018	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04638	517301	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05419	1578399	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+80.04943	408376	"Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N"
+85.10113	672437	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+91.05419	1870980	"Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.06199	770880	"Theoretical m/z 92.062051, Mass diff 0 (0.66 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False"
+105.06986	1435952	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.06509	1791946	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.04909	2514591	"Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05689	2878409	"Theoretical m/z 108.056969, Mass diff 0 (0.74 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O]+, Rule of HR False"
+109.06476	1146806	"Theoretical m/z 109.064794, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O+H]+, Rule of HR True"
+116.04938	435358	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.0698	461962	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.065	737164	"Theoretical m/z 118.065126, Mass diff 0 (1.07 ppm), SMILES C=1C=CC(=CC=1)N(C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+119.0491	477771	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+120.05689	14145035	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+121.06467	4229872	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.07248	818544	"Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
+122.09629	2046439	"Theoretical m/z 122.096426, Mass diff 0 (1.11 ppm), SMILES C=1C=CC(=CC=1)N(C)C, Annotation [C8H11N+H]+, Rule of HR True"
+134.05995	5248198	"Theoretical m/z 134.060037, Mass diff 0 (0.65 ppm), SMILES OC=1C=CC(=CC=1)N(C)C, Annotation [C8H11NO-3H]+, Rule of HR True"
+135.06775	3613308
+136.07561	16628502	"Theoretical m/z 136.075687, Mass diff 0 (0.57 ppm), SMILES OC=1C=CC(=CC=1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
+137.07893	1526590
+148.07562	447273	"Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
+150.09131	26359546	"Theoretical m/z 150.091343, Mass diff 0 (0.22 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
+151.09895	38510900	"Theoretical m/z 151.099168, Mass diff 0 (1.44 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False"
+152.1023	3591390
+208.12054	1972022	"Theoretical m/z 208.120637, Mass diff 0 (0.46 ppm), SMILES O=C(OC=1C=CC(=C(C=1)C)N(C)C)NC, Annotation [C11H16N2O2]+, Rule of HR False"
+
+NAME: Isocarbophos
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2005.3
+PRECURSORMZ: 289.05295
+PRECURSORTYPE: [M-CH3]+.
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H16NO4PS
+INCHIKEY: YFVOXLJXJBQDEF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 48
+78.01031	5214732	"Theoretical m/z 78.010326, Mass diff 0 (0.21 ppm), SMILES O(C)PN, Annotation [CH6NOP-H]+, Rule of HR True"
+91.05422	4254213	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.02562	36393208	"Theoretical m/z 92.025664, Mass diff 0 (0.48 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-2H]+, Rule of HR False"
+93.0573	14421984	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
+94.0052	30840968	"Theoretical m/z 94.005245, Mass diff 0 (0.48 ppm), SMILES OP(OC)N, Annotation [CH6NO2P-H]+, Rule of HR True"
+96.00272	2287151
+105.03346	3354912	"Theoretical m/z 105.033489, Mass diff 0 (0.27 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True"
+108.00273	7631312	"Theoretical m/z 108.003682, Mass diff 0 (0 ppm), Formula C2H7NPS"
+109.01061	2093309	"Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S"
+109.98236	32780570	"Theoretical m/z 109.982395, Mass diff 0 (0.32 ppm), SMILES O(C)P(N)=S, Annotation [CH6NOPS-H]+, Rule of HR True"
+112.01575	9285481	"Theoretical m/z 112.016044, Mass diff 0 (0 ppm), Formula C5H4O3"
+112.99972	53790416	"Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
+120.02053	37482296	"Theoretical m/z 120.020583, Mass diff 0 (0.44 ppm), SMILES O=CC1=CC=CC=C1(O), Annotation [C7H6O2-2H]+, Rule of HR False"
+121.02829	87758640	"Theoretical m/z 121.028408, Mass diff 0 (0.97 ppm), SMILES O=CC1=CC=CC=C1(O), Annotation [C7H6O2-H]+, Rule of HR True"
+122.03161	6688576
+123.02611	3393207
+124.03402	2128562	"Theoretical m/z 124.034982, Mass diff 0 (0 ppm), Formula C3H11NPS"
+134.03619	2526474	"Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2"
+135.04399	4254898	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
+135.99767	157238864	"Theoretical m/z 135.998596, Mass diff 0 (0 ppm), Formula C3H7NOPS"
+136.02138	2704354	"Theoretical m/z 136.022095, Mass diff 0 (0 ppm), Formula C7H6NS"
+137.00095	15609689
+137.99338	11979811
+138.99416	2260751	"Theoretical m/z 138.994891, Mass diff 0 (0 ppm), Formula C6H4O2P"
+153.00038	2052355	"Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2"
+154.97136	5388923	"Theoretical m/z 154.972047, Mass diff 0 (0 ppm), Formula C6H4OPS"
+163.02112	3298688	"Theoretical m/z 163.021761, Mass diff 0 (0 ppm), Formula C9H7OS"
+166.00517	2546180	"Theoretical m/z 166.00579, Mass diff 0 (0 ppm), Formula C7H5NO2P"
+166.98921	2845802	"Theoretical m/z 166.989806, Mass diff 0 (0 ppm), Formula C7H4O3P"
+171.02045	3613610	"Theoretical m/z 171.021106, Mass diff 0 (0 ppm), Formula C7H8O3P"
+178.0446	6751136	"Theoretical m/z 178.045547, Mass diff 0 (0 ppm), Formula C6H13NOPS"
+183.97415	2176254
+186.98505	5099418	"Theoretical m/z 186.985144, Mass diff 0 (0.5 ppm), SMILES OP(OC=1C=CC=CC=1)(N)=S, Annotation [C6H8NO2PS-2H]+, Rule of HR False"
+196.01573	4177425	"Theoretical m/z 196.015802, Mass diff 0 (0.37 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)N), Annotation [C8H10NO3P-3H]+, Rule of HR True"
+197.97723	10013309	"Theoretical m/z 197.977319, Mass diff 0 (0.45 ppm), SMILES O=CC1=CC=CC=C1(OP(N)=S), Annotation [C7H8NO2PS-3H]+, Rule of HR True"
+198.96115	2652325	"Theoretical m/z 198.961877, Mass diff 0 (0 ppm), Formula C7H4O3PS"
+202.00847	9140035	"Theoretical m/z 202.008609, Mass diff 0 (0.69 ppm), SMILES O(C=1C=CC=CC=1)P(OC)(N)=S, Annotation [C7H10NO2PS-H]+, Rule of HR True"
+203.01634	5934926	"Theoretical m/z 203.016434, Mass diff 0 (0.47 ppm), SMILES O(C=1C=CC=CC=1)P(OC)(N)=S, Annotation [C7H10NO2PS]+, Rule of HR False"
+211.99287	9614536	"Theoretical m/z 211.993511, Mass diff 0 (0 ppm), Formula C8H7NO2PS"
+213.98413	1639821	"Theoretical m/z 213.984808, Mass diff 0.001 (3.17 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)=S), Annotation [C8H9O3PS-2H]+, Rule of HR False"
+214.02623	13187942	"Theoretical m/z 214.026371, Mass diff 0 (0.66 ppm), SMILES O=C(O)C1=CC=CC=C1(OP(OC)N), Annotation [C8H10NO4P-H]+, Rule of HR True"
+215.98784	4337286	"Theoretical m/z 215.987873, Mass diff 0 (0.15 ppm), SMILES O=CC1=CC=CC=C1(OP(O)(N)=S), Annotation [C7H8NO3PS-H]+, Rule of HR True"
+230.00348	42072808	"Theoretical m/z 230.003528, Mass diff 0 (0.21 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)(N)=S), Annotation [C8H10NO3PS-H]+, Rule of HR True"
+230.98749	9693792	"Theoretical m/z 230.987552, Mass diff 0 (0.27 ppm), SMILES O=C(O)C1=CC=CC=C1(OP(OC)=S), Annotation [C8H9O4PS-H]+, Rule of HR True"
+231.99919	2519441
+247.00613	5584202
+272.02643	2857445
+289.05295	3449508
+
+NAME: Acephate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1464.3
+PRECURSORMZ: 182.05708
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C4H10NO3PS
+INCHIKEY: YASYVMFAVPKPKE-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(NP(=O)(OC)SC)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 131
+68.37469	6942
+71.47649	3009
+78.04639	27401	"Theoretical m/z 78.047261, Mass diff 0 (0 ppm), Formula C2H9NP"
+78.99432	4555	"Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True"
+79.98956	3998	"Theoretical m/z 79.99014, Mass diff 0 (0 ppm), Formula H3NO2P"
+81.65372	3561
+82.07765	5870
+82.53803	3271
+85.02835	3255	"Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
+88.05186	21035	"Theoretical m/z 88.052429, Mass diff 0 (0 ppm), Formula C4H8O2"
+94.00523	134050	"Theoretical m/z 94.005245, Mass diff 0 (0.16 ppm), SMILES O=P(OC)N, Annotation [CH6NO2P-H]+, Rule of HR True"
+94.04134	5393	"Theoretical m/z 94.042176, Mass diff 0 (0 ppm), Formula C2H9NOP"
+98.0362	21055	"Theoretical m/z 98.03709, Mass diff 0 (0 ppm), Formula CH9NO2P"
+98.10898	78842
+99.044	25921
+100.12011	5473
+109.59191	3227
+111.04404	8726
+111.39463	3191
+113.05955	8181
+115.03892	29381
+117.01846	39497
+124.07571	12517
+124.12459	20982
+130.07764	29051
+130.51472	2835
+132.05688	30207
+132.08891	6508
+134.99252	12331
+135.04394	21105
+136.01576	205447	"Theoretical m/z 136.015812, Mass diff 0 (0.38 ppm), SMILES O=C(NP(=O)OC)C, Annotation [C3H8NO3P-H]+, Rule of HR True"
+138.14018	5499
+141.98477	16543
+142.99255	5454	"Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
+152.15608	11893
+158.07259	15663
+160.08823	24295
+161.05959	3708
+162.96973	11204
+163.07526	5301
+164.02306	9999
+165.16377	8555
+170.07239	17997
+172.088	16209
+178.9644	26622
+179.17937	2209
+180.94371	4698
+181.0855	27196
+182.05708	9055
+185.02654	23118
+186.09929	24439
+187.14807	22770
+189.02165	13972
+189.16365	12521
+192.98032	39396
+194.20273	14665
+196.12457	8487
+196.98477	26799
+197.09586	3828
+198.10394	5875
+199.11168	20675
+200.08293	9740
+201.09076	13427
+202.17146	10515
+203.00111	25279
+203.17928	5244
+204.18729	16099
+205.19516	7739
+206.10895	9751
+206.99586	2581
+208.07298	25457
+210.10371	20169
+213.09099	31516
+214.0938	8990
+217.10097	10515
+219.13791	16095
+224.91559	8507
+226.04193	14422
+226.09845	29797
+226.99541	44308
+227.07297	3374
+230.13023	11272
+233.15349	4546
+234.97266	23489
+238.96761	11725
+252.98306	56670
+253.10121	7087
+253.9826	9586
+256.95138	22642
+261.18533	3247
+263.00372	13026
+263.14304	3616
+267.99759	8666
+269.13803	3808
+269.97757	9658
+272.94638	6303
+273.00134	2142
+275.38849	5499
+280.95297	40577
+293.17438	4508
+295.93967	17410
+302.0148	46354
+303.05521	27978
+306.97589	18967
+308.95532	17497
+309.96316	4487
+314.92908	21846
+324.00705	6059
+331.9595	4153
+335.70178	3284
+346.9726	64040
+348.97022	13217
+356.07025	13593
+367.94931	17232
+376.03274	63554
+378.03088	14258
+380.99368	14587
+381.99554	9357
+386.98636	4838
+387.97067	14353
+397.0253	9067
+402.00226	55391
+440.44443	4210
+448.34985	17054
+449.26514	3716
+500.00211	3234
+500.17694	3382
+504.10809	31548
+509.47861	3341
+658.6416	3469
+725.18414	3356
+
+NAME: Carbaryl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1908
+PRECURSORMZ: 201.07829
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H11NO2
+INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
+INCHI: 
+SMILES: CNC(=O)OC1=CC=CC2=CC=CC=C21
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 12
+88.03073	2636757	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03854	14360774	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+113.03854	3685205	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+114.04642	3605950
+115.05421	118622360	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06193	97968256	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06527	9156961
+126.04632	3574706
+127.05414	2633766	"Theoretical m/z 127.054233, Mass diff 0 (0.73 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True"
+143.04919	3213524	"Theoretical m/z 143.049137, Mass diff 0 (0.37 ppm), SMILES OC1=CC=CC2=CC=CC=C12, Annotation [C10H8O-H]+, Rule of HR True"
+144.0569	247253456
+145.06015	22681006
+
+NAME: Mevinphos
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1445.5
+PRECURSORMZ: 224.04439
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H13O6P
+INCHIKEY: GEPDYQSQVLXLEU-AATRIKPKSA-N
+INCHI: 
+SMILES: CC(=CC(=O)OC)OP(=O)(OC)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 17
+67.05421	425784	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+69.06985	5211616	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+78.99433	1848670	"Theoretical m/z 78.994342, Mass diff 0 (0.16 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True"
+94.98918	502611	"Theoretical m/z 94.989261, Mass diff 0 (0.86 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-H]+, Rule of HR True"
+95.997	397606
+109.00491	6053124	"Theoretical m/z 109.004909, Mass diff 0 (0.01 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
+112.12463	454927
+112.99974	1103614	"Theoretical m/z 112.999823, Mass diff 0 (0.73 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True"
+125.13246	518233
+127.01539	38439912	"Theoretical m/z 127.01547, Mass diff 0 (0.63 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
+128.01869	868659
+134.03618	627079
+141.03101	673716	"Theoretical m/z 141.031126, Mass diff 0 (0.82 ppm), SMILES O=P(OC)(OC)OC, Annotation [C3H9O4P+H]+, Rule of HR True"
+164.02321	10716375
+165.02669	732514
+192.0181	6424899
+193.02605	1207044	"Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
+
+NAME: Dicrotophos
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1656.1
+PRECURSORMZ: 237.07594
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H16NO5P
+INCHIKEY: VEENJGZXVHKXNB-VOTSOKGWSA-N
+INCHI: 
+SMILES: CC(=CC(=O)N(C)C)OP(=O)(OC)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 27
+67.05421	1727909	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+68.04947	1172035	"Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N"
+71.08549	2505430	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+72.04433	656075	"Theoretical m/z 72.044388, Mass diff 0 (-0.8 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
+78.99432	906940	"Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True"
+79.0542	895491	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+82.07769	1204436	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+83.08549	1898836	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+85.10114	4045532	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+96.09334	615181	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
+99.11679	669625	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
+109.00491	2427311	"Theoretical m/z 109.004909, Mass diff 0 (0.01 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
+110.06001	1410285	"Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
+111.06783	1788293
+111.11679	1017554	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+112.99973	577237	"Theoretical m/z 112.999823, Mass diff 0 (0.82 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True"
+125.08351	845557	"Theoretical m/z 125.084064, Mass diff 0 (0 ppm), Formula C7H11NO"
+127.01538	43503540	"Theoretical m/z 127.01547, Mass diff 0 (0.71 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
+128.0619	1046550	"Theoretical m/z 128.062911, Mass diff 0 (0 ppm), Formula C6H11NP"
+164.02321	1708861
+165.06988	873701	"Theoretical m/z 165.068056, Mass diff -0.002 (0 ppm), Formula C6H14O3P"
+167.08548	932567	"Theoretical m/z 167.083706, Mass diff -0.002 (0 ppm), Formula C6H16O3P"
+182.10893	668507
+192.01811	1480400
+193.02605	1685136	"Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
+194.05762	1278393	"Theoretical m/z 194.057676, Mass diff 0 (0.29 ppm), SMILES O=C(C=C(OP(=O)OC)C)NC, Annotation [C6H12NO4P+H]+, Rule of HR True"
+237.07594	490452	"Theoretical m/z 237.076066, Mass diff 0 (0.53 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P]+, Rule of HR False"
+
+NAME: Monocrotophos
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1723.1
+PRECURSORMZ: 223.13278
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14NO5P
+INCHIKEY: KRTSDMXIXPKRQR-AATRIKPKSA-N
+INCHI: 
+SMILES: CC(=CC(=O)NC)OP(=O)(OC)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 85
+67.05419	49228	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+73.02837	26267	"Theoretical m/z 73.02841, Mass diff 0 (0.55 ppm), SMILES O=CC=CO, Annotation [C3H4O2+H]+, Rule of HR True"
+78.04639	15741	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+80.06201	18198	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
+82.07767	81875	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+91.05418	122290	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06199	20807	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06987	56522	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+96.04436	73932	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+97.05219	110971
+99.04399	27805	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
+101.05968	16434	"Theoretical m/z 101.059708, Mass diff 0 (-0.27 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True"
+103.05415	20082
+104.06197	88355	"Theoretical m/z 104.062911, Mass diff 0 (0 ppm), Formula C4H11NP"
+105.06984	63462
+106.04128	70307	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
+108.05688	13235	"Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O"
+108.09328	22894	"Theoretical m/z 108.094211, Mass diff 0 (0 ppm), Formula C4H15NP"
+109.00489	109696	"Theoretical m/z 109.004909, Mass diff 0 (0.18 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
+110.07256	15066	"Theoretical m/z 110.073165, Mass diff 0 (0 ppm), Formula C7H10O"
+111.04401	33088	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+112.9997	32862	"Theoretical m/z 112.999823, Mass diff 0 (1.08 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True"
+114.06748	30039	"Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
+119.08546	23558
+122.03612	13507	"Theoretical m/z 122.036779, Mass diff 0 (0 ppm), Formula C7H6O2"
+124.12457	17915
+125.05973	30433	"Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
+127.01536	1265269	"Theoretical m/z 127.01547, Mass diff 0 (0.87 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
+127.05401	21195	"Theoretical m/z 127.052406, Mass diff -0.002 (0 ppm), Formula C3H12O3P"
+129.06972	69501
+130.07761	75283	"Theoretical m/z 130.078561, Mass diff 0 (0 ppm), Formula C6H13NP"
+134.03607	33679	"Theoretical m/z 134.03709, Mass diff 0 (0 ppm), Formula C4H9NO2P"
+134.07246	24332	"Theoretical m/z 134.073476, Mass diff 0 (0 ppm), Formula C5H13NOP"
+136.08363	15540
+137.05969	30752
+137.13237	44549
+138.14027	31777
+139.07521	29482
+146.0725	42901	"Theoretical m/z 146.073476, Mass diff 0 (0 ppm), Formula C6H13NOP"
+149.02324	30581
+149.09602	24431
+150.04623	32559
+150.09946	27393
+151.07529	18465
+152.06189	34098
+153.06969	13513	"Theoretical m/z 153.068056, Mass diff -0.002 (0 ppm), Formula C5H14O3P"
+154.06223	12898	"Theoretical m/z 154.063305, Mass diff 0.001 (0 ppm), Formula C4H13NO3P"
+160.08821	28830	"Theoretical m/z 160.089126, Mass diff 0 (0 ppm), Formula C7H15NOP"
+164.02316	177965
+164.15614	14654
+165.06984	50350	"Theoretical m/z 165.068056, Mass diff -0.002 (0 ppm), Formula C6H14O3P"
+165.1637	16665
+169.10107	30360
+170.07246	31938
+177.09082	14168
+179.08543	41214
+180.07764	51993	"Theoretical m/z 180.078955, Mass diff 0.001 (0 ppm), Formula C6H15NO3P"
+180.0932	44332
+181.08562	36703
+183.08041	28782
+185.09599	98717
+186.95845	32973
+187.14784	16675
+192.01807	131727
+193.02603	100581	"Theoretical m/z 193.026035, Mass diff 0 (0.03 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
+194.10896	18315
+195.11684	46706
+196.1246	25224
+198.10376	16249
+200.10394	48939
+207.11688	12674
+208.07297	39216	"Theoretical m/z 208.07387, Mass diff 0 (0 ppm), Formula C7H15NO4P"
+208.12468	32781
+212.08304	20373
+212.1559	15560
+213.09097	14215
+213.16377	17070
+218.98486	21193
+221.09593	22877
+221.13252	13403
+223.13278	17315
+226.09885	22507
+244.21846	17079
+246.23415	13995
+342.01846	14924
+
+NAME: Dimethoate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1702.2
+PRECURSORMZ: 228.99893
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C5H12NO3PS2
+INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CNC(=O)CSP(=S)(OC)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 33
+69.06982	1538937	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07768	532530	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+77.03852	314486
+78.9943	6076470	"Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P"
+86.00585	3140084	"Theoretical m/z 86.006445, Mass diff 0 (0 ppm), Formula C3H4NS"
+87.01368	24095090
+88.01703	2435124
+89.00945	1482047
+91.0542	569001
+92.02595	1210720	"Theoretical m/z 92.026525, Mass diff 0 (0 ppm), Formula C2H7NOP"
+93.00996	9839753	"Theoretical m/z 93.00999, Mass diff 0 (0.33 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True"
+94.01329	748083
+94.97143	623775	"Theoretical m/z 94.9715, Mass diff 0 (0.74 ppm), SMILES O(C)P=S, Annotation [CH5OPS-H]+, Rule of HR True"
+95.08546	462474
+95.92509	475123
+104.06197	1097844	"Theoretical m/z 104.062911, Mass diff 0 (0 ppm), Formula C4H11NP"
+105.06983	273718
+110.96635	1009603	"Theoretical m/z 110.966411, Mass diff 0 (0.55 ppm), SMILES OP(OC)=S, Annotation [CH5O2PS-H]+, Rule of HR True"
+118.98569	258120	"Theoretical m/z 118.983661, Mass diff -0.003 (0 ppm), Formula H7O3S2"
+119.99357	458126	"Theoretical m/z 119.994166, Mass diff 0 (0 ppm), Formula C3H6NS2"
+123.998	1503707	"Theoretical m/z 123.998596, Mass diff 0 (0 ppm), Formula C2H7NOPS"
+124.98197	21904680	"Theoretical m/z 124.982067, Mass diff 0 (0.77 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True"
+125.9853	1050509
+126.97772	1392736
+140.97685	398803	"Theoretical m/z 140.977527, Mass diff 0 (0 ppm), Formula C2H6O3PS"
+142.99255	5635614	"Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
+155.96997	466212	"Theoretical m/z 155.970667, Mass diff 0 (0 ppm), Formula C2H7NOPS2"
+156.95406	1073737	"Theoretical m/z 156.954136, Mass diff 0 (0.48 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2-H]+, Rule of HR True"
+158.96965	572437	"Theoretical m/z 158.969786, Mass diff 0 (0.85 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2+H]+, Rule of HR True"
+169.96185	330951
+170.96965	661583	"Theoretical m/z 170.969791, Mass diff 0 (0.82 ppm), SMILES O(C)P(OC)(=S)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
+173.95683	408590	"Theoretical m/z 173.960103, Mass diff 0.003 (0 ppm), Formula C5H5NPS2"
+197.98054	271846	"Theoretical m/z 197.980686, Mass diff 0 (0.74 ppm), SMILES O=C(NC)CSP(OC)=S, Annotation [C4H10NO2PS2-H]+, Rule of HR True"
+
+NAME: Dimethomorph _isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3077
+PRECURSORMZ: 387.12283
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H22ClNO4
+INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 51
+125.01514	1350192	"Theoretical m/z 125.015255, Mass diff 0 (0.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.04628	788521
+137.05957	1613615	"Theoretical m/z 137.059711, Mass diff 0 (1.03 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True"
+138.06741	980740	"Theoretical m/z 138.067536, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2]+, Rule of HR False"
+138.9944	4611578	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+140.99141	1398446
+150.04625	1391377
+151.05411	2024990	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06192	6730367
+153.06548	1097766
+163.05402	2034075	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06184	1956095
+165.05456	35782468	"Theoretical m/z 165.054626, Mass diff 0 (-0.4 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True"
+166.05785	4481184
+167.0854	881314	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+176.0619	2900950	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06981	1169224	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.07753	1588940	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08525	910012	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.05667	860058	"Theoretical m/z 180.058002, Mass diff 0.001 (0 ppm), Formula C10H11ClN"
+186.02306	815066
+194.07252	1405490	"Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
+195.08034	1436444	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+199.03073	2708149	"Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"
+201.02772	1120852
+215.02574	2026608	"Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
+223.07521	1407460	"Theoretical m/z 223.075837, Mass diff 0.001 (2.81 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
+227.02576	2004575	"Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
+229.04158	1335505	"Theoretical m/z 229.041467, Mass diff 0 (0.49 ppm), SMILES O(C1=CC=CC(=C1)CC2=CC=C(C=C2)Cl)C, Annotation [C14H13ClO-3H]+, Rule of HR True"
+238.09845	1116276	"Theoretical m/z 238.099317, Mass diff 0.001 (3.64 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
+242.04921	2800366	"Theoretical m/z 242.049292, Mass diff 0 (0.34 ppm), SMILES O(C1=CC=CC(=C1)C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C15H13ClO-2H]+, Rule of HR False"
+243.02063	2339473	"Theoretical m/z 243.021282, Mass diff 0 (0 ppm), Formula C14H8ClO2"
+244.04631	1154023
+257.03613	1080573	"Theoretical m/z 257.036371, Mass diff 0 (0.94 ppm), SMILES OC=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl, Annotation [C15H13ClO2-3H]+, Rule of HR True"
+258.04419	2756274
+260.04108	941706
+266.09354	796592	"Theoretical m/z 266.093756, Mass diff 0 (0.81 ppm), SMILES O=CC=C(C1=CC=CC=C1)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H16O3-2H]+, Rule of HR False"
+271.05179	1758896	"Theoretical m/z 271.052021, Mass diff 0 (0.85 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC=C(OC)C=2, Annotation [C16H13ClO2-H]+, Rule of HR True"
+273.06732	3236112	"Theoretical m/z 273.067676, Mass diff 0 (1.3 ppm), SMILES O(C=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C16H15ClO2-H]+, Rule of HR True"
+274.07541	4878959
+275.06454	1715853	"Theoretical m/z 275.062753, Mass diff -0.002 (0 ppm), Formula C19H12Cl"
+276.07266	1704350
+300.05457	822164	"Theoretical m/z 300.054785, Mass diff 0 (0.72 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-2H]+, Rule of HR False"
+301.06244	78228112	"Theoretical m/z 301.06261, Mass diff 0 (0.57 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-H]+, Rule of HR True"
+302.06537	13606061
+303.05945	25253222	"Theoretical m/z 303.057668, Mass diff -0.002 (0 ppm), Formula C20H12ClO"
+304.06232	4233758
+387.12283	16370290	"Theoretical m/z 387.1232, Mass diff 0 (0.96 ppm), SMILES O=C(C=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2)N3CCOCC3, Annotation [C21H22ClNO4]+, Rule of HR False"
+388.12616	3870246
+389.11948	4905328
+390.12308	1135308
+
+NAME: Dimethomorph_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3111.3
+PRECURSORMZ: 387.12283
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H22ClNO4
+INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 49
+125.01522	652061	"Theoretical m/z 125.015255, Mass diff 0 (0.28 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.0675	423070	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
+137.05955	700896	"Theoretical m/z 137.059711, Mass diff 0 (1.18 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True"
+138.06744	523169	"Theoretical m/z 138.067536, Mass diff 0 (0.7 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2]+, Rule of HR False"
+138.99443	2176390	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+140.99138	688569
+150.0464	673372
+151.05411	1135329	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06194	3246111
+153.06535	638994
+163.05417	1088244	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06172	1065502
+165.0546	17465114	"Theoretical m/z 165.054626, Mass diff 0 (-0.16 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True"
+166.05789	2289232
+176.06198	1430137	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06979	620255	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.07753	746013	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+181.06468	401239	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+186.02293	411701
+194.07245	746675	"Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
+195.08025	768616	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+199.03072	1338492	"Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"
+201.02788	494355	"Theoretical m/z 201.031847, Mass diff 0.003 (0 ppm), Formula C9H10ClO3"
+215.0256	1028607	"Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
+223.07529	708686	"Theoretical m/z 223.075837, Mass diff 0.001 (2.45 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
+227.02615	815681	"Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
+229.04131	699033	"Theoretical m/z 229.041467, Mass diff 0 (0.69 ppm), SMILES O(C1=CC=CC(=C1)CC2=CC=C(C=C2)Cl)C, Annotation [C14H13ClO-3H]+, Rule of HR True"
+238.09874	650502	"Theoretical m/z 238.099317, Mass diff 0.001 (2.43 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
+242.04901	1396124	"Theoretical m/z 242.049292, Mass diff 0 (1.17 ppm), SMILES O(C1=CC=CC(=C1)C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C15H13ClO-2H]+, Rule of HR False"
+243.02063	1115634	"Theoretical m/z 243.021282, Mass diff 0 (0 ppm), Formula C14H8ClO2"
+244.04605	502433
+257.03619	496376	"Theoretical m/z 257.036371, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl, Annotation [C15H13ClO2-3H]+, Rule of HR True"
+258.0444	1358455
+260.04141	420894
+266.09329	441242	"Theoretical m/z 266.093756, Mass diff 0 (1.75 ppm), SMILES O=CC=C(C1=CC=CC=C1)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H16O3-2H]+, Rule of HR False"
+271.05188	788929	"Theoretical m/z 271.052021, Mass diff 0 (0.52 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC=C(OC)C=2, Annotation [C16H13ClO2-H]+, Rule of HR True"
+273.06735	1622822	"Theoretical m/z 273.067676, Mass diff 0 (1.19 ppm), SMILES O(C=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C16H15ClO2-H]+, Rule of HR True"
+274.07544	2543247
+275.07855	901029
+276.07278	767612
+300.05466	388454	"Theoretical m/z 300.054785, Mass diff 0 (0.42 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-2H]+, Rule of HR False"
+301.06247	38493372	"Theoretical m/z 301.06261, Mass diff 0 (0.47 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-H]+, Rule of HR True"
+302.06531	6770462
+303.05942	12532743	"Theoretical m/z 303.057668, Mass diff -0.002 (0 ppm), Formula C20H12ClO"
+304.06232	1958636
+387.12283	8155075	"Theoretical m/z 387.1232, Mass diff 0 (0.96 ppm), SMILES O=C(C=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2)N3CCOCC3, Annotation [C21H22ClNO4]+, Rule of HR False"
+388.12631	1818413
+389.11948	2506720
+390.12341	613246
+
+NAME: Vamidothion
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2125.3
+PRECURSORMZ: 285.00922
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H18NO4PS2
+INCHIKEY: LESVOLZBIFDZGS-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C(=O)NC)SCCSP(=O)(OC)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 36
+78.99432	1761499	"Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True"
+82.07767	91730	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+85.01063	676909	"Theoretical m/z 85.011196, Mass diff 0 (0 ppm), Formula C4H5S"
+86.05999	590415	"Theoretical m/z 86.060039, Mass diff 0 (0.57 ppm), SMILES O=C(NC)CC, Annotation [C4H9NO-H]+, Rule of HR True"
+87.02628	2042941	"Theoretical m/z 87.0263, Mass diff 0 (0.23 ppm), SMILES CCSCC, Annotation [C4H10S-3H]+, Rule of HR True"
+87.06783	8802697
+88.03408	1194355	"Theoretical m/z 88.034125, Mass diff 0 (0.51 ppm), SMILES CCSCC, Annotation [C4H10S-2H]+, Rule of HR False"
+89.03854	88369
+92.98274	94574	"Theoretical m/z 92.982715, Mass diff 0 (0.27 ppm), SMILES C(CS)S, Annotation [C2H6S2-H]+, Rule of HR True"
+93.0573	92966	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
+104.06198	103789	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+104.98264	105190	"Theoretical m/z 104.983267, Mass diff 0 (0 ppm), Formula C3H5S2"
+105.06985	133580	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+109.0049	989636	"Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
+110.96635	238325	"Theoretical m/z 110.966411, Mass diff 0 (0.55 ppm), SMILES O=P(OC)S, Annotation [CH5O2PS-H]+, Rule of HR True"
+111.97417	837553
+112.07562	745115	"Theoretical m/z 112.076239, Mass diff 0 (0 ppm), Formula C6H10NO"
+114.01337	114046	"Theoretical m/z 114.013386, Mass diff 0 (0.14 ppm), SMILES O=CC(C)SCC, Annotation [C5H10OS-4H]+, Rule of HR False"
+114.05493	103956	"Theoretical m/z 114.055503, Mass diff 0 (0 ppm), Formula C5H8NO2"
+114.06748	100398	"Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
+117.06978	374876
+118.07758	228037	"Theoretical m/z 118.078561, Mass diff 0 (0 ppm), Formula C5H13NP"
+119.03986	381735
+119.08547	379991
+124.98201	1690348	"Theoretical m/z 124.982067, Mass diff 0 (0.45 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True"
+126.06738	99661	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
+127.01539	792539	"Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
+141.98479	1135769	"Theoretical m/z 141.984803, Mass diff 0 (0.09 ppm), SMILES O=P(OC)(OC)S, Annotation [C2H7O3PS]+, Rule of HR False"
+142.99257	1024330	"Theoretical m/z 142.992628, Mass diff 0 (0.41 ppm), SMILES O=P(OC)(OC)S, Annotation [C2H7O3PS+H]+, Rule of HR True"
+145.05551	1115136	"Theoretical m/z 145.055579, Mass diff 0 (0.47 ppm), SMILES O=C(NC)C(C)SCC, Annotation [C6H13NOS-2H]+, Rule of HR False"
+146.06331	651452	"Theoretical m/z 146.063404, Mass diff 0 (0.64 ppm), SMILES O=C(NC)C(C)SCC, Annotation [C6H13NOS-H]+, Rule of HR True"
+146.07248	533679	"Theoretical m/z 146.073476, Mass diff 0 (0 ppm), Formula C6H13NOP"
+147.08031	118499
+164.06226	729582
+169.00821	624801	"Theoretical m/z 169.008274, Mass diff 0 (0.38 ppm), SMILES O=P(OC)(OC)SCC, Annotation [C4H11O3PS-H]+, Rule of HR True"
+205.10124	811171
+
+NAME: Temephos
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3218.5
+PRECURSORMZ: 465.9894
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H20O6P2S3
+INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
+INCHI: 
+SMILES: COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 62
+71.08549	1134488	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+78.99432	19245276	"Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P"
+93.01	31096338	"Theoretical m/z 93.00999, Mass diff 0 (0.1 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True"
+109.00489	11284398	"Theoretical m/z 109.004909, Mass diff 0 (0.18 ppm), SMILES OP(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
+115.05416	2087454	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+124.98201	34245616	"Theoretical m/z 124.982067, Mass diff 0 (0.45 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True"
+127.01538	7815340	"Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
+139.05409	1904900	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+142.99257	2523948	"Theoretical m/z 142.992628, Mass diff 0 (0.41 ppm), SMILES OP(OC)(OC)=S, Annotation [C2H7O3PS+H]+, Rule of HR True"
+159.02624	1734681	"Theoretical m/z 159.029348, Mass diff 0.003 (0 ppm), Formula C6H7O5"
+160.03403	2117910	"Theoretical m/z 160.037173, Mass diff 0.003 (0 ppm), Formula C6H8O5"
+171.02618	13190364	"Theoretical m/z 171.029348, Mass diff 0.003 (0 ppm), Formula C7H7O5"
+172.03401	4382790
+172.97632	2263556	"Theoretical m/z 172.976872, Mass diff 0 (0 ppm), Formula C2H7O5P2"
+184.0341	3457104
+187.02106	1844564	"Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS"
+197.04187	1248173
+198.04971	1467928
+199.02113	1675402	"Theoretical m/z 199.021219, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=CC=C2, Annotation [C12H10OS-3H]+, Rule of HR True"
+200.02895	4360889	"Theoretical m/z 200.029044, Mass diff 0 (0.47 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=CC=C2, Annotation [C12H10OS-2H]+, Rule of HR False"
+201.03227	1047456
+202.98679	43912040	"Theoretical m/z 202.987436, Mass diff 0 (0 ppm), Formula C3H9O6P2"
+204.00621	4256360
+213.99046	1466764
+214.99835	4551360	"Theoretical m/z 214.998917, Mass diff 0 (0 ppm), Formula C12H7S2"
+215.05222	1192980	"Theoretical m/z 215.053061, Mass diff 0 (0 ppm), Formula C13H11OS"
+216.00618	3289755
+217.00934	1847081
+229.01413	1667159	"Theoretical m/z 229.014567, Mass diff 0 (0 ppm), Formula C13H9S2"
+230.02211	1571232
+230.99327	8252241	"Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2"
+232.00159	2385103
+232.94922	1159279	"Theoretical m/z 232.949045, Mass diff 0 (0.75 ppm), SMILES OP(OC1=CC=C(C=C1)S)(OC)=S, Annotation [C7H9O3PS2-3H]+, Rule of HR True"
+246.97047	3110613	"Theoretical m/z 246.970988, Mass diff 0 (0 ppm), Formula C12H7S3"
+247.97878	1280569	"Theoretical m/z 247.974573, Mass diff -0.005 (0 ppm), Formula C14O5"
+248.98634	2284304	"Theoretical m/z 248.987042, Mass diff 0 (0 ppm), Formula C11H7O3P2"
+261.9938	1198199
+263.00101	1816280	"Theoretical m/z 263.001419, Mass diff 0 (0 ppm), Formula C12H7O5S"
+313.01123	1525286	"Theoretical m/z 313.01164, Mass diff 0 (1.31 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=C(OP(OC)=S)C=C2, Annotation [C13H13O3PS2+H]+, Rule of HR True"
+324.00372	1106542
+325.0115	9459432	"Theoretical m/z 325.011646, Mass diff 0 (0.45 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=CC=C2)P(OC)(OC)=S, Annotation [C14H15O3PS2-H]+, Rule of HR True"
+326.01498	1793476
+339.02731	12351849	"Theoretical m/z 339.027848, Mass diff 0 (0 ppm), Formula C15H16O3PS2"
+340.03055	2925875
+341.00662	7417888	"Theoretical m/z 341.00658, Mass diff 0 (0.12 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2, Annotation [C14H15O4PS2-H]+, Rule of HR True"
+355.97577	3098156
+356.02982	4465612
+356.98331	6399825	"Theoretical m/z 356.984269, Mass diff 0 (0 ppm), Formula C14H14O3PS3"
+357.03336	4822816	"Theoretical m/z 357.03017, Mass diff -0.004 (0 ppm), Formula C15H19O2P2S2"
+357.98795	1529462
+372.00711	14221524
+373.01022	2306639
+374.00241	1735355
+402.04495	2828595
+402.99887	1124296	"Theoretical m/z 402.998706, Mass diff 0 (0.41 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)POC, Annotation [C15H18O5P2S2-H]+, Rule of HR True"
+433.00888	1921758	"Theoretical m/z 433.009296, Mass diff 0 (0.96 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)P(OC)OC, Annotation [C16H20O6P2S2-H]+, Rule of HR True"
+434.01706	7245184
+435.02029	2128642
+465.98938	104399360	"Theoretical m/z 465.989167, Mass diff 0 (0.46 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)P(OC)(OC)=S, Annotation [C16H20O6P2S3]+, Rule of HR False"
+466.99246	19230388
+467.98376	12487823
+468.98767	2450167
+
+NAME: Methomyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1568.5
+PRECURSORMZ: 162.09949
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C5H10N2O2S
+INCHIKEY: UHXUZOCRWCRNSJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(=NOC(=O)NC)SC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 110
+73.02837	16903	"Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
+76.03072	10458
+77.03852	55828
+79.04975	9290	"Theoretical m/z 79.050752, Mass diff 0 (0 ppm), Formula CH7N2O2"
+80.06199	26028
+85.02839	39961	"Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
+86.03612	19040	"Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2"
+87.06782	13790
+88.02151	891636	"Theoretical m/z 88.021549, Mass diff 0 (0.44 ppm), SMILES N=C(C)SC, Annotation [C3H7NS-H]+, Rule of HR True"
+88.05184	23965	"Theoretical m/z 88.052429, Mass diff 0 (0 ppm), Formula C4H8O2"
+89.03852	58366
+90.04639	36426
+95.04911	12836
+96.04435	12292	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+96.05692	12003
+97.0648	30023
+102.04636	14828
+104.06197	10082
+105.02425	457739
+105.06984	231677
+106.04126	14948
+115.03893	44487
+115.05416	110491	"Theoretical m/z 115.054124, Mass diff -0.001 (0 ppm), Formula CH11N2O2S"
+118.07757	27282
+120.09324	13559
+123.1167	13288
+124.0518	9471
+126.06743	26437
+127.05403	21356	"Theoretical m/z 127.054124, Mass diff 0 (0 ppm), Formula C2H11N2O2S"
+128.06192	77271
+129.06975	239503
+130.07762	33011
+131.04901	20150
+132.09323	16869
+134.03607	11341
+134.99275	13054
+135.08029	23792
+136.08372	16033
+137.13235	10747
+140.05753	10718
+142.07762	12961
+144.09322	54131
+145.06471	9847
+147.08029	22776
+150.04625	18080
+150.14023	12118
+152.06198	15326
+153.03688	10087
+153.06973	78116
+154.07759	15069
+159.08032	16618
+159.11673	21460
+160.08821	13309
+161.09598	13148
+162.96973	13344
+163.14796	21051
+164.15591	11764
+165.06982	308223
+165.16376	27323
+167.08142	17013
+169.10101	30034
+170.07248	14421
+171.08046	14937
+171.11664	75656
+172.0881	18253
+180.95346	19239
+181.08563	17233
+183.08037	19542
+184.08824	66415
+185.09598	80318
+186.14015	47005
+187.14798	18287
+189.16353	12051
+190.09846	13558
+191.10634	19138
+191.1429	20717
+192.98039	29366
+193.01683	16227
+196.98486	20168
+198.10402	15117
+199.04224	13591
+199.14815	21083
+200.10414	22073
+201.18477	28535
+204.1144	11431
+207.10172	13284
+208.07289	17885
+208.12437	13806
+209.1326	9982
+210.10397	15635
+211.0752	9773
+213.09102	31085
+215.08533	9632
+216.09352	9217
+217.12218	20392
+221.08461	22414
+222.08371	9288
+223.09651	10435
+223.13255	15717
+225.04279	20057
+226.99532	20128
+227.0397	12919
+237.14844	13509
+241.12259	9214
+266.99887	24916
+281.051	11337
+301.01419	24282
+302.01346	9684
+325.98633	10304
+434.99991	28265
+
+NAME: Ethiofencarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1850.2
+PRECURSORMZ: 169.06355
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2S
+INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCSCC1=CC=CC=C1OC(=O)NC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 15
+77.03855	13985773	"Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04641	6440518	"Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05421	13785747	"Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+91.05423	1772922	"Theoretical m/z 91.054226, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+95.04913	2584242	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+107.04911	132476440	"Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05238	18012446
+109.01057	2088900	"Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S"
+121.01058	1346309	"Theoretical m/z 121.010644, Mass diff 0 (0.53 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True"
+137.00552	3483633	"Theoretical m/z 137.005563, Mass diff 0 (0.31 ppm), SMILES OC1=CC=CC=C1CS, Annotation [C7H8OS-3H]+, Rule of HR True"
+139.02115	4352836	"Theoretical m/z 139.021213, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC=C1CS, Annotation [C7H8OS-H]+, Rule of HR True"
+165.07846	1702527	"Theoretical m/z 165.078431, Mass diff 0 (0.18 ppm), SMILES O=C(OC1=CC=CC=C1C)NC, Annotation [C9H11NO2]+, Rule of HR False"
+168.0603	31533380
+169.06355	2692264
+170.05605	1511835
+
+NAME: Furathiocarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2521
+PRECURSORMZ: 382.15558
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H26N2O5S
+INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 56
+69.06985	1386066	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+71.08551	3755809	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+77.03856	3975737	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05421	3165082	"Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+85.10116	5179414	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+87.02631	1468709	"Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
+89.03855	1539374	"Theoretical m/z 89.038575, Mass diff 0 (0.29 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.03722	2217198	"Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
+91.05422	11894774	"Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05756	1394778
+93.06989	1410134	"Theoretical m/z 93.069876, Mass diff 0 (0.15 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
+95.08552	7189710	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+99.1168	1270370	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
+103.0542	2929442	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06987	5818624	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.0491	56054476	"Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05243	4446112
+115.05419	7947455	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.062	1611226	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06982	11683592	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07314	1569808
+119.0491	2131511	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+121.06475	3057800	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.03616	1751599	"Theoretical m/z 122.036233, Mass diff 0 (0.6 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2]+, Rule of HR False"
+123.04398	3244946	"Theoretical m/z 123.044058, Mass diff 0 (0.63 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2+H]+, Rule of HR True"
+125.00553	3990712	"Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
+127.05416	1116936	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+131.04912	3993712	"Theoretical m/z 131.049142, Mass diff 0 (0.17 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True"
+133.06476	1922914	"Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-H]+, Rule of HR True"
+134.0726	1236388	"Theoretical m/z 134.072617, Mass diff 0 (0.13 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O]+, Rule of HR False"
+135.08034	111409800	"Theoretical m/z 135.080442, Mass diff 0 (0.76 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True"
+136.08372	10984663
+137.08699	1202730
+145.06476	12709637	"Theoretical m/z 145.064788, Mass diff 0 (0.19 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True"
+146.0725	2713162	"Theoretical m/z 146.072623, Mass diff 0 (0.84 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
+147.04393	3844233	"Theoretical m/z 147.044061, Mass diff 0 (0.89 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-3H]+, Rule of HR True"
+148.05179	2501031	"Theoretical m/z 148.051886, Mass diff 0 (0.65 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False"
+149.05968	6654334	"Theoretical m/z 149.059711, Mass diff 0 (0.21 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True"
+151.02109	1750528	"Theoretical m/z 151.021761, Mass diff 0 (0 ppm), Formula C8H7OS"
+161.05971	7214270	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
+162.06752	3136184	"Theoretical m/z 162.067526, Mass diff 0 (0.04 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-2H]+, Rule of HR False"
+163.07527	103087264	"Theoretical m/z 163.075351, Mass diff 0 (0.5 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-H]+, Rule of HR True"
+164.07866	18667888
+165.03673	3103722	"Theoretical m/z 165.037411, Mass diff 0 (0 ppm), Formula C9H9OS"
+165.0865	1646423	"Theoretical m/z 165.087532, Mass diff 0 (0 ppm), Formula C5H13N2O4"
+166.04459	2713860
+167.05244	9196738	"Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS"
+179.01607	4028577	"Theoretical m/z 179.016675, Mass diff 0 (0 ppm), Formula C9H7O2S"
+194.0396	72505904
+195.04282	9999388
+196.03536	4343693
+252.06877	1730040	"Theoretical m/z 252.068897, Mass diff 0 (0.5 ppm), SMILES O=C(OC2=CC=CC1=C2(OC(C)(C)C1))N(C)S, Annotation [C12H15NO3S-H]+, Rule of HR True"
+325.13416	25737232
+326.13763	4317245
+327.12961	1470922
+382.15558	3003258	"Theoretical m/z 382.155701, Mass diff 0 (0.32 ppm), SMILES O=C(OC2=CC=CC1=C2(OC(C)(C)C1))N(C)SN(C(=O)OCCCC)C, Annotation [C18H26N2O5S]+, Rule of HR False"
+
+NAME: Methabenzthiazuron
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1648.3
+PRECURSORMZ: 164.0401
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N3OS
+INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CNC(=O)N(C)C1=NC2=CC=CC=C2S1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 26
+68.97929	631688	"Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS"
+69.98714	244080
+77.03852	264525	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04639	497256	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+80.97932	260910	"Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS"
+81.98714	868671
+84.00283	261645
+90.03382	261541	"Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
+91.05419	1043948	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.97934	240958	"Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS"
+94.99496	581942	"Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
+96.00276	1716976
+105.06985	873641	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+108.00275	3784398
+109.01062	1955145	"Theoretical m/z 109.010646, Mass diff 0 (0.24 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True"
+109.99857	278518
+122.00581	999567	"Theoretical m/z 122.005899, Mass diff 0 (0.73 ppm), SMILES NC1=CC=CC=C1S, Annotation [C6H7NS-3H]+, Rule of HR True"
+134.00578	341889	"Theoretical m/z 134.005893, Mass diff 0 (0.85 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS-H]+, Rule of HR True"
+135.01364	10130628
+136.02145	23248198	"Theoretical m/z 136.021543, Mass diff 0 (0.69 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS+H]+, Rule of HR True"
+137.02476	2320304
+138.0172	1133810
+163.03238	5217990	"Theoretical m/z 163.032444, Mass diff 0 (0.39 ppm), SMILES N=2C1=CC=CC=C1SC=2NC, Annotation [C8H8N2S-H]+, Rule of HR True"
+164.0401	15450225
+165.0435	1194566
+166.036	491996
+
+NAME: Methiocarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1946.6
+PRECURSORMZ: 225.08166
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2S
+INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC(=CC(=C1SC)C)OC(=O)NC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 20
+77.03853	3679844	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05419	2242575	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+91.05419	16918664	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05753	2210680
+107.0491	5768896	"Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+109.06475	44678736	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+110.06806	3590627
+121.0647	2921154	"Theoretical m/z 121.064792, Mass diff 0 (0.76 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
+123.02618	3293473	"Theoretical m/z 123.026846, Mass diff 0 (0 ppm), Formula C7H7S"
+124.03404	1752501
+125.04188	2111866	"Theoretical m/z 125.042496, Mass diff 0 (0 ppm), Formula C7H9S"
+135.08028	2710962	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+139.05748	2773885	"Theoretical m/z 139.0576, Mass diff 0 (0.86 ppm), SMILES C=1C=CC(=C(C=1)C)SC, Annotation [C8H10S+H]+, Rule of HR True"
+151.02118	2370521	"Theoretical m/z 151.021219, Mass diff 0 (0.26 ppm), SMILES OC=1C=CC(=C(C=1)C)SC, Annotation [C8H10OS-3H]+, Rule of HR True"
+153.03673	83517400	"Theoretical m/z 153.036869, Mass diff 0 (0.91 ppm), SMILES OC=1C=CC(=C(C=1)C)SC, Annotation [C8H10OS-H]+, Rule of HR True"
+154.03999	7618847
+155.03247	3995412
+168.06024	138484912
+169.06343	14501371
+170.05591	6941388
+
+NAME: Tebuthiuron
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1523.2
+PRECURSORMZ: 171.08237
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H16N4OS
+INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 19
+67.05419	151446	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+70.07768	203392	"Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
+71.08548	521147	"Theoretical m/z 71.085529, Mass diff 0 (0.69 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True"
+72.98545	221499	"Theoretical m/z 72.985498, Mass diff 0 (0.65 ppm), SMILES N(N)=CS, Annotation [CH4N2S-3H]+, Rule of HR True"
+74.00585	894383	"Theoretical m/z 74.005899, Mass diff 0 (0.66 ppm), SMILES N(C)CS, Annotation [C2H7NS-3H]+, Rule of HR True"
+82.07766	217385	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+83.08547	411034	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+85.01058	243275	"Theoretical m/z 85.01065, Mass diff 0 (0.82 ppm), SMILES CC(C)CS, Annotation [C4H10S-5H]+, Rule of HR True"
+85.10112	1191847	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+87.02628	713629	"Theoretical m/z 87.0263, Mass diff 0 (0.23 ppm), SMILES CC(C)CS, Annotation [C4H10S-3H]+, Rule of HR True"
+88.00893	909324
+89.01674	1201514	"Theoretical m/z 89.016796, Mass diff 0 (0.63 ppm), SMILES N=C(NC)S, Annotation [C2H6N2S-H]+, Rule of HR True"
+97.10114	375450	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+129.0354	802892	"Theoretical m/z 129.03404, Mass diff -0.002 (0 ppm), Formula C9H5O"
+156.05882	14589671	"Theoretical m/z 156.058994, Mass diff 0 (1.11 ppm), SMILES N=1N=C(C(C)(C)C)SC=1N, Annotation [C6H11N3S-H]+, Rule of HR True"
+157.06204	980924
+158.05467	646776
+171.08237	2772215	"Theoretical m/z 171.082474, Mass diff 0 (0.61 ppm), SMILES N=1N=C(C(C)(C)C)SC=1NC, Annotation [C7H13N3S]+, Rule of HR False"
+172.08536	167281
+
+NAME: Iprovalicarb isomer 2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2205.1
+PRECURSORMZ: 320.98029
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H28N2O3
+INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
+INCHI: 
+SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 32
+72.08071	11868869	"Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
+77.03853	1384129	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04637	624744	"Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+91.0542	11784661	"Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05756	1162426
+93.06988	2126123	"Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
+98.05999	22769174	"Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True"
+99.06335	1399915
+102.04639	635115	"Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False"
+103.05418	957635	"Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True"
+104.062	932450	"Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False"
+105.06986	634005	"Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True"
+114.12772	1442795	"Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N"
+115.05423	4802169	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+115.08656	682317	"Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True"
+116.07054	51045976	"Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True"
+117.06978	12261972	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.065	4640996
+119.08544	27047296	"Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True"
+120.08067	7064958	"Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True"
+133.0885	693784	"Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
+134.09628	52546120	"Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"
+135.09959	5411112
+143.08145	1350994	"Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True"
+144.06541	815234	"Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True"
+146.05992	2377373	"Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
+158.11748	5129462	"Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
+159.12079	704241
+160.07556	715896	"Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
+174.09129	1568845	"Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
+202.12248	1563146	"Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"
+217.14607	609247
+
+NAME: Propham
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1428.8
+PRECURSORMZ: 179.09396
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H13NO2
+INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)OC(=O)NC1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+77.03853	3191042	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+91.04164	3699709	"Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+92.04947	7294446	"Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
+93.05727	74019688	"Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
+94.06057	5254457
+103.05417	871798	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+118.06502	1548241	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.03653	2632696
+120.08067	20807214	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.08402	1775723
+137.04703	45162664
+138.05034	3788916
+179.09396	20385250	"Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"
+180.09726	2280362
+
+NAME: Propoxur
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1588.6
+PRECURSORMZ: 166.07762
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO3
+INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 7
+81.03347	8632450	"Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O"
+82.04128	6604554
+109.0285	3433710	"Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True"
+110.03617	159188736	"Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False"
+111.03939	10433191
+137.02325	2063426	"Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True"
+152.08307	18518418	"Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"
+
+NAME: Pyraclostrobin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2964.2
+PRECURSORMZ: 387.39896
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H18ClN3O4
+INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+75.02292	1941698	"Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03854	4987618	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04639	2294508	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+104.04942	8688712	"Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
+110.99956	2409817	"Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+132.0443	121840808	"Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True"
+133.04761	10962368
+139.00566	4016833	"Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True"
+141.0027	1310691
+164.0705	29023748	"Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True"
+165.07382	2566806
+179.01315	2678780	"Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False"
+193.01633	1553056	"Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True"
+194.02409	2333844	"Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False"
+283.06314	3281990	"Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True"
+325.06119	2427058	"Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"
+
+NAME: Thiobencarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1957
+PRECURSORMZ: 257.06329
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16ClNOS
+INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 27
+72.04432	73205752	"Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
+73.04769	3413076
+75.0229	1266409	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03851	1672189	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+89.03851	19931046	"Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04636	3807648	"Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+98.9996	5474148	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+100.0756	123469712	"Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
+100.99657	1714767
+101.07893	6874236
+118.03201	6661496	"Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True"
+119.03987	3721500
+121.01055	2928270	"Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True"
+125.01517	52294492	"Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01849	3946427
+127.01216	16472240
+128.01553	1312243
+128.10683	1240688	"Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO"
+132.04765	10170105	"Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True"
+154.97153	2821956	"Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS"
+156.98723	2067905	"Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True"
+224.08353	10110482	"Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO"
+225.08673	1490780
+226.08052	3106454
+257.06329	16551845	"Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"
+258.0669	2108335
+259.06039	5927956
+
+NAME: Isoprocarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1511.8
+PRECURSORMZ: 162.06744
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2
+INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)C1=CC=CC=C1OC(=O)NC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+77.03852	9143531	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+91.05419	24827492	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.062	4600860	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06985	17958384	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.0732	1529453
+103.05416	8619170	"Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+105.06984	1514840	"Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
+107.04909	3656625	"Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05416	2657342	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04918	1839874	"Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True"
+121.06469	151073376	"Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True"
+122.06792	12611880
+136.08818	39089756	"Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"
+137.09149	3776690
+
+NAME: Linuron
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1954.1
+PRECURSORMZ: 248.0112
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10Cl2N2O2
+INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 138
+67.05417	189052	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+69.06981	1240120	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07766	472556	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.08546	867766	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+71.97602	54988
+72.98389	290716	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+73.02837	56834	"Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
+74.01502	207832	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02289	209830	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.0385	66458	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04636	66653	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05416	71431	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+81.06984	147216	"Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07763	224874	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+82.94488	105125	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+83.08545	1032009	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+83.97602	78155
+84.09332	495011
+84.94197	156830
+85.02834	156884	"Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
+85.1011	1634558
+85.97913	61350	"Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN"
+86.03617	62897	"Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2"
+86.10443	188860
+86.98087	39777
+87.01026	102690
+87.04398	112733	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+88.0181	218420	"Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
+89.03851	431111	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.03379	463111	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
+92.06197	30446	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06986	83654	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.04907	33709	"Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08546	276620	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+95.97601	35391
+96.98391	518511	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.10112	505605
+97.97918	64038	"Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
+98.03616	172516
+98.10895	87779
+98.98093	337883
+99.04396	342515	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
+99.11674	167453
+99.97617	44418
+100.99657	51879
+101.07896	221400
+104.06193	63731	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06981	36720	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.94486	142348	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+108.05691	78288	"Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O"
+108.98388	528696	"Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.10111	97604
+109.97909	109826	"Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
+110.10892	120370
+110.98087	181604
+111.04388	40591	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+111.11673	567806
+111.97617	36877
+112.12454	133143
+113.13232	189833
+114.13578	35052
+121.06468	62875	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.11668	48574
+123.99477	1637774	"Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
+124.12463	100262
+125.00257	2042900	"Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False"
+125.05957	46273	"Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
+125.13237	220033
+125.99178	708136
+126.06738	163630	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
+127.01214	665113
+127.14799	228601
+128.04922	34146	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+128.06187	72299
+129.0697	91141
+132.9605	1732847	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.01334	765757
+133.06468	34283	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+133.96379	91411
+134.9575	1076363
+135.08025	48109	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+135.96094	42345
+136.95456	132100
+137.02319	45013
+138.99435	31935	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+139.07532	39313	"Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2"
+139.148	30899
+141.01446	56617
+141.06972	42165
+144.96045	81236	"Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
+145.06467	72377
+146.95749	45674
+147.08028	40447
+151.07526	78408	"Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
+152.99748	82484	"Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False"
+153.06972	81551
+158.96364	510054	"Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False"
+159.97142	2886702	"Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
+160.9792	930459	"Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False"
+161.96841	1782710
+162.97624	397446
+163.07523	48965
+163.1481	49726
+163.96542	353824
+172.96663	364088	"Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+173.95067	69137	"Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
+174.96368	176685
+182.02394	219299
+183.01305	29099
+186.95848	1299606
+187.96631	313718	"Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
+188.95548	857536
+189.96332	186926
+190.95245	137352
+191.9604	47830
+195.08029	44992
+197.09592	34790
+198.95735	92614
+199.99004	68767
+200.10416	41752
+201.94553	67186	"Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2"
+202.95348	33251
+209.08081	61783
+221.08427	44558
+223.03563	36818
+239.00398	30737
+248.0112	2075778	"Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"
+249.01437	81828
+250.00818	1307328
+251.0116	74515
+252.00517	181091
+252.98311	32483
+258.0669	57263
+282.05035	44010
+283.048	46646
+301.01404	30635
+305.02228	45764
+447.34622	81413
+
+NAME: Metobromuron
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1843.9
+PRECURSORMZ: 257.99976
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11BrN2O2
+INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 57
+69.06982	79294	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07767	70474	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.08547	67846	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+74.01505	127625	"Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.0229	397199	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+76.03071	324682	"Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+81.06985	62803	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+85.10112	274891
+88.01812	73402	"Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
+90.03382	1740254	"Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
+91.04161	4286118	"Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+92.06197	486809	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06985	63603	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04128	80858	"Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+97.10116	81181
+104.06197	69168	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+115.05416	62621	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.93333	568369	"Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br"
+118.07758	54780
+118.9313	597649
+119.03649	267143
+120.05692	55021	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+141.01453	54888
+142.949	1321804	"Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
+143.95229	77689
+144.94694	1331059
+145.95021	64352
+147.08029	182728
+148.06293	247504
+154.94893	381076	"Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True"
+156.94696	395936
+168.95209	1030472
+169.95987	5315114	"Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True"
+170.95	1887914
+171.95775	5272697
+172.96568	835619
+182.95514	466989	"Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2"
+183.97568	89754	"Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
+184.95309	459024
+185.09596	63130
+185.97357	66438
+196.94698	2048888
+197.04176	67757
+197.95477	626413	"Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True"
+198.0499	67957
+198.94492	2122378
+199.95273	628910
+205.12239	53628
+208.97055	62176	"Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2"
+209.97867	148722
+210.96874	63647
+211.97658	172472
+227.97127	58107
+257.99976	4258880	"Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"
+259.00308	400973
+259.99765	4177426
+261.00098	416740
+
+NAME: Monolinuron
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1705.3
+PRECURSORMZ: 214.05022
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11ClN2O2
+INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 56
+72.98392	1035007	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01505	319609	"Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02291	1404798	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03853	210505	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04639	238004	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+84.09333	236042
+85.02834	211390	"Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
+85.10113	185716
+86.10447	117583
+88.01814	125884	"Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
+89.03851	216801	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.03381	3218316	"Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
+91.05419	882804	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05753	333877
+98.03618	128731
+98.99955	5853586	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+99.11677	275919
+100.00285	437425
+100.99663	1904012
+105.06986	525917	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.04129	307629	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
+110.99953	579574	"Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+112.99657	293482
+117.06979	236643	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07758	192884
+119.08548	622656	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.05692	214442	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+121.0647	522914	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.9948	113051	"Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN"
+125.00259	2180260	"Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False"
+126.01041	9824004	"Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True"
+127.01817	2145518	"Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False"
+128.00742	3227433
+128.06189	130867
+129.01514	530830
+131.04906	328051	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+139.0056	513746	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+141.01454	149823
+146.07253	306212
+148.08371	477787
+152.99745	2812478
+154.00523	986662	"Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True"
+154.99452	877413
+156.00223	293103
+161.09598	216120
+166.02911	175700
+166.08978	210617	"Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2"
+175.07523	149037
+191.10644	357922
+214.05022	6243574	"Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"
+215.05338	622235
+216.04733	1995569
+217.05081	186795
+219.13779	556278
+232.21826	191915
+234.16132	103293
+
+NAME: Pirimicarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1829.6
+PRECURSORMZ: 238.1422
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H18N4O2
+INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 20
+69.05725	3213044	"Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False"
+69.06982	3115614	"Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True"
+72.04431	21660028	"Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
+83.02392	2352151	"Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O"
+96.04431	6457074	"Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True"
+109.07597	6503936	"Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True"
+110.05997	8320439	"Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
+123.05514	7939756	"Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True"
+124.0756	2217595	"Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
+125.07084	2386296	"Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True"
+137.07085	11306251	"Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
+138.07864	9143825
+150.10249	2854735	"Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
+152.08171	4916438	"Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True"
+165.08975	2687388	"Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False"
+166.09738	194250800	"Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
+167.10057	19252846
+193.0845	5387972
+238.1422	29782884	"Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"
+239.14543	3816677
+
+NAME: Siduron
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2153.5
+PRECURSORMZ: 232.15689
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H20N2O
+INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1CCCCC1NC(=O)NC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+67.05419	99445	"Theoretical m/z 67.054229, Mass diff 0 (0.58 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
+71.08549	612882	"Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
+85.10113	824194	"Theoretical m/z 85.101179, Mass diff 0 (0.58 ppm), SMILES C1CCCCC1, Annotation [C6H12+H]+, Rule of HR True"
+92.06203	194851	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.05728	6788505	"Theoretical m/z 93.057297, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
+94.06062	462636
+99.11676	168947	"Theoretical m/z 99.116827, Mass diff 0 (0.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14+H]+, Rule of HR True"
+113.13238	107321	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
+119.03651	117681
+135.08031	192830	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.0518	68106
+137.07086	112688	"Theoretical m/z 137.070936, Mass diff 0 (0.56 ppm), SMILES O=C(N)NC1=CC=CC=C1, Annotation [C7H8N2O+H]+, Rule of HR True"
+137.13245	79465	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
+232.15689	102676	"Theoretical m/z 232.157014, Mass diff 0 (0.53 ppm), SMILES O=C(NC1=CC=CC=C1)NC2CCCCC2(C), Annotation [C14H20N2O]+, Rule of HR False"
+
+NAME: Bendiocarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1647.1
+PRECURSORMZ: 223.08376
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H13NO4
+INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 13
+79.0178	2674740	"Theoretical m/z 79.01839, Mass diff 0 (0 ppm), Formula C5H3O"
+80.0256	3727043
+97.02838	4065354	"Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2"
+108.02048	9962600	"Theoretical m/z 108.020583, Mass diff 0 (0.95 ppm), SMILES OC=1C=CC=C(O)C=1, Annotation [C6H6O2-2H]+, Rule of HR False"
+123.04394	7407444	"Theoretical m/z 123.044058, Mass diff 0 (0.96 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2+H]+, Rule of HR True"
+125.02327	3907762	"Theoretical m/z 125.023319, Mass diff 0 (0.39 ppm), SMILES OC=1C=CC=C(O)C=1(O), Annotation [C6H6O3-H]+, Rule of HR True"
+126.03101	45781164	"Theoretical m/z 126.031144, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(O)C=1(O), Annotation [C6H6O3]+, Rule of HR False"
+127.03434	2945581
+151.03885	174249984	"Theoretical m/z 151.038974, Mass diff 0 (0.82 ppm), SMILES OC1=CC=CC=2OC(OC1=2)C, Annotation [C8H8O3-H]+, Rule of HR True"
+152.04207	15114299
+166.06235	69684752	"Theoretical m/z 166.06244, Mass diff 0 (0.54 ppm), SMILES OC1=CC=CC=2OC(OC1=2)(C)C, Annotation [C9H10O3]+, Rule of HR False"
+167.06564	6971254
+223.08376	4389550	"Theoretical m/z 223.083909, Mass diff 0 (0.67 ppm), SMILES O=C(OC1=CC=CC=2OC(OC1=2)(C)C)NC, Annotation [C11H13NO4]+, Rule of HR False"
+
+NAME: Bifenazate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2450.2
+PRECURSORMZ: 300.14673
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H20N2O3
+INCHIKEY: VHLKTXFWDRXILV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 66
+75.02295	99946	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03072	185996	"Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03854	345346	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04639	111255	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+87.04404	102639	"Theoretical m/z 87.044056, Mass diff 0 (0.18 ppm), SMILES O=COC(C)C, Annotation [C4H8O2-H]+, Rule of HR True"
+88.03073	87476	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03853	296734	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05421	266342	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+102.04636	1411034	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05418	153452	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06986	169408	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+113.03846	254164	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+114.06748	165613	"Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
+115.05417	1357934	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06199	185896	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.0698	106168	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+126.04634	477465
+127.0541	609940	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06194	1411508	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06975	482543	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+139.05414	3288778	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.06194	1401458
+141.06975	1616778	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07765	219882
+143.08545	97682	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+145.06474	137566	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+150.04637	360496
+151.05415	1038556	"Theoretical m/z 151.054223, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-3H]+, Rule of HR True"
+152.06197	7668422
+153.06973	5684646	"Theoretical m/z 153.069873, Mass diff 0 (0.94 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True"
+154.06514	1818145	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.08539	5255336	"Theoretical m/z 155.085524, Mass diff 0 (0.86 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10+H]+, Rule of HR True"
+156.08077	2787412	"Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
+157.08392	311099
+165.06987	657926	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07764	475542	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+167.07298	778693	"Theoretical m/z 167.072943, Mass diff 0 (0.22 ppm), SMILES NC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C12H11N-2H]+, Rule of HR False"
+168.05692	2869869
+169.0647	2047825	"Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True"
+170.07245	2543946
+171.08032	529917	"Theoretical m/z 171.080442, Mass diff 0 (0.72 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O+H]+, Rule of HR True"
+179.06033	395276	"Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
+181.07587	546105	"Theoretical m/z 181.076028, Mass diff 0 (0.87 ppm), SMILES NNC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C12H12N2-3H]+, Rule of HR True"
+182.06007	1270673	"Theoretical m/z 182.060037, Mass diff 0 (0.18 ppm), SMILES OC=1C=CC(=CC=1(N))C2=CC=CC=C2, Annotation [C12H11NO-3H]+, Rule of HR True"
+183.08044	2899049	"Theoretical m/z 183.080448, Mass diff 0 (0.04 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O-H]+, Rule of HR True"
+184.07567	4053838	"Theoretical m/z 184.075687, Mass diff 0 (0.09 ppm), SMILES OC=1C=CC(=CC=1(N))C2=CC=CC=C2, Annotation [C12H11NO-H]+, Rule of HR True"
+185.09602	572821	"Theoretical m/z 185.096098, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O+H]+, Rule of HR True"
+193.07599	186727	"Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2"
+195.08038	100971	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+196.07562	8507207	"Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO"
+197.08345	2791030
+198.09125	877238	"Theoretical m/z 198.091343, Mass diff 0 (0.47 ppm), SMILES O(C=1C=CC(=CC=1(N))C2=CC=CC=C2)C, Annotation [C13H13NO-H]+, Rule of HR True"
+199.0865	5655238	"Theoretical m/z 199.086582, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC(=CC=1(NN))C2=CC=CC=C2, Annotation [C12H12N2O-H]+, Rule of HR True"
+199.09895	1067050
+200.08984	707770
+211.08652	1350257	"Theoretical m/z 211.086582, Mass diff 0 (0.29 ppm), SMILES O=CNNC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C13H12N2O-H]+, Rule of HR True"
+212.08308	175521	"Theoretical m/z 212.08373, Mass diff 0 (0 ppm), Formula C14H12O2"
+213.10208	799495	"Theoretical m/z 213.102237, Mass diff 0 (0.74 ppm), SMILES O(C=1C=CC(=CC=1(NN))C2=CC=CC=C2)C, Annotation [C13H14N2O-H]+, Rule of HR True"
+214.10997	3395173	"Theoretical m/z 214.110062, Mass diff 0 (0.43 ppm), SMILES O(C=1C=CC(=CC=1(NN))C2=CC=CC=C2)C, Annotation [C13H14N2O]+, Rule of HR False"
+215.11333	491602
+240.08899	205444
+258.09982	7514226
+259.10315	1158708
+260.10538	93623
+300.14673	4697805	"Theoretical m/z 300.146851, Mass diff 0 (0.4 ppm), SMILES O=C(OC(C)C)NNC=1C=C(C=CC=1(OC))C2=CC=CC=C2, Annotation [C17H20N2O3]+, Rule of HR False"
+301.15012	821922
+
+NAME: Carbofuran
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1703.8
+PRECURSORMZ: 221.1048
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H15NO3
+INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 34
+77.03859	4599846	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04644	1583061	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05425	1928751	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+91.05427	9609444	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06995	3580796	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04137	4262186	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04919	2240296	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+103.05425	11398406	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06207	1216744	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06993	1697003	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04917	5784921	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+110.03628	1282573	"Theoretical m/z 110.036779, Mass diff 0 (0 ppm), Formula C6H6O2"
+115.05427	3969447	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06206	1004480	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06989	6092492	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.0777	3970483
+119.0856	2073963	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06481	17876296	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.03622	16433522	"Theoretical m/z 122.036233, Mass diff 0 (0.1 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2]+, Rule of HR False"
+123.04401	14313861	"Theoretical m/z 123.044058, Mass diff 0 (0.39 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2+H]+, Rule of HR True"
+124.04746	1391550
+131.04916	21452668	"Theoretical m/z 131.049142, Mass diff 0 (0.14 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True"
+132.0525	2448547
+135.08041	3415573	"Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True"
+136.05194	1210396	"Theoretical m/z 136.051881, Mass diff 0 (0.44 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2]+, Rule of HR False"
+145.06485	6384264	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+146.07265	10803196	"Theoretical m/z 146.072623, Mass diff 0 (0.19 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
+147.08041	8954100	"Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-H]+, Rule of HR True"
+148.05185	1528119	"Theoretical m/z 148.051886, Mass diff 0 (0.24 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False"
+149.05975	64815004	"Theoretical m/z 149.059711, Mass diff 0 (0.26 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True"
+150.06306	6447718
+163.07547	2167101	"Theoretical m/z 163.075351, Mass diff 0 (0.73 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-H]+, Rule of HR True"
+164.08327	99001672	"Theoretical m/z 164.083176, Mass diff 0 (0.57 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2]+, Rule of HR False"
+165.08655	10703980
+
+NAME: Cycluron
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1752.2
+PRECURSORMZ: 198.17252
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H22N2O
+INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C)C(=O)NC1CCCCCCC1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 26
+72.04433	6710635	"Theoretical m/z 72.044388, Mass diff 0 (-0.8 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
+73.02837	162125
+79.0542	142565	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+82.07768	93334	"Theoretical m/z 82.077702, Mass diff 0 (0.27 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False"
+84.09334	97522	"Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False"
+88.06308	239941
+89.07088	3081396	"Theoretical m/z 89.070936, Mass diff 0 (0.63 ppm), SMILES O=C(N)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True"
+90.03378	85946	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
+98.03619	215189
+98.10897	85978	"Theoretical m/z 98.109, Mass diff 0 (0.3 ppm), SMILES CCCCCCC, Annotation [C7H16-2H]+, Rule of HR False"
+99.05523	1567624	"Theoretical m/z 99.055292, Mass diff 0 (0.62 ppm), SMILES O=C(NC)N(C)C, Annotation [C4H10N2O-3H]+, Rule of HR True"
+100.05858	114198
+101.07092	226395	"Theoretical m/z 101.070942, Mass diff 0 (0.21 ppm), SMILES O=C(NC)N(C)C, Annotation [C4H10N2O-H]+, Rule of HR True"
+113.07084	532942	"Theoretical m/z 113.070939, Mass diff 0 (0.88 ppm), SMILES O=C(NCC)N(C)C, Annotation [C5H12N2O-3H]+, Rule of HR True"
+115.05417	152058	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+126.12766	787098	"Theoretical m/z 126.127727, Mass diff 0 (0.53 ppm), SMILES NC1CCCCCCC1, Annotation [C8H17N-H]+, Rule of HR True"
+127.08649	988962	"Theoretical m/z 127.086587, Mass diff 0 (0.77 ppm), SMILES O=C(NC(C)C)N(C)C, Annotation [C6H14N2O-3H]+, Rule of HR True"
+127.14806	111815	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
+141.01454	506209
+141.06973	421907	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+154.12251	1272859	"Theoretical m/z 154.122638, Mass diff 0 (0.83 ppm), SMILES O=CNC1CCCCCCC1, Annotation [C9H17NO-H]+, Rule of HR True"
+155.11774	367485	"Theoretical m/z 155.117883, Mass diff 0 (0.92 ppm), SMILES O=C(NCCCCC)N(C)C, Annotation [C8H18N2O-3H]+, Rule of HR True"
+156.09326	79502
+169.13345	957905	"Theoretical m/z 169.133533, Mass diff 0 (0.49 ppm), SMILES O=C(N)NC1CCCCCCC1, Annotation [C9H18N2O-H]+, Rule of HR True"
+170.1368	70713
+198.17252	298360	"Theoretical m/z 198.172669, Mass diff 0 (0.75 ppm), SMILES O=C(NC1CCCCCCC1)N(C)C, Annotation [C11H22N2O]+, Rule of HR False"
+
+NAME: Diethofencarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1966.6
+PRECURSORMZ: 267.14624
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H21NO4
+INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 44
+68.04941	3142485	"Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N"
+77.03852	1110005	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.03378	1743845	"Theoretical m/z 78.034374, Mass diff 0 (0 ppm), Formula C5H4N"
+79.04157	4317150	"Theoretical m/z 79.042199, Mass diff 0 (0 ppm), Formula C5H5N"
+80.01302	3393501	"Theoretical m/z 80.013639, Mass diff 0 (0 ppm), Formula C4H2NO"
+85.10112	1279479	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+95.0855	1314518	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.0443	35794292	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+97.02835	9276915	"Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2"
+106.02866	2907204	"Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
+107.04904	1336429	"Theoretical m/z 107.049141, Mass diff 0 (-0.94 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+122.02355	6566190	"Theoretical m/z 122.024203, Mass diff 0 (0 ppm), Formula C6H4NO2"
+123.03136	4552375	"Theoretical m/z 123.032028, Mass diff 0 (0 ppm), Formula C6H5NO2"
+124.03921	87851664	"Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2"
+125.04695	26789568
+126.05031	1827166
+134.0235	2611787	"Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
+136.0392	2520894	"Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2"
+150.01849	10308320	"Theoretical m/z 150.019118, Mass diff 0 (0 ppm), Formula C7H4NO3"
+151.02629	15848021
+152.07048	16005690	"Theoretical m/z 152.070606, Mass diff 0 (0.83 ppm), SMILES OC=1C=CC(N)=CC=1(OCC), Annotation [C8H11NO2-H]+, Rule of HR True"
+153.07826	4525894	"Theoretical m/z 153.078431, Mass diff 0 (1.12 ppm), SMILES OC=1C=CC(N)=CC=1(OCC), Annotation [C8H11NO2]+, Rule of HR False"
+154.04973	1451664	"Theoretical m/z 154.050418, Mass diff 0 (0 ppm), Formula C7H8NO3"
+162.01849	1185088	"Theoretical m/z 162.019118, Mass diff 0 (0 ppm), Formula C8H4NO3"
+166.08621	2129335	"Theoretical m/z 166.086261, Mass diff 0 (0.31 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))C, Annotation [C9H13NO2-H]+, Rule of HR True"
+168.02904	82058472	"Theoretical m/z 168.029683, Mass diff 0 (0 ppm), Formula C7H6NO4"
+169.03668	41305784
+170.04002	3300533
+178.04973	1040856	"Theoretical m/z 178.049875, Mass diff 0 (0.81 ppm), SMILES O=C(O)NC=1C=CC=C(OCC)C=1, Annotation [C9H11NO3-3H]+, Rule of HR True"
+179.05757	4023424
+180.06532	3633918	"Theoretical m/z 180.065525, Mass diff 0 (1.14 ppm), SMILES O=C(O)NC=1C=CC=C(OCC)C=1, Annotation [C9H11NO3-H]+, Rule of HR True"
+180.10175	6925052	"Theoretical m/z 180.101902, Mass diff 0 (0.84 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))CC, Annotation [C10H15NO2-H]+, Rule of HR True"
+181.10959	2186739	"Theoretical m/z 181.109727, Mass diff 0 (0.75 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))CC, Annotation [C10H15NO2]+, Rule of HR False"
+195.05252	1707797
+196.06033	52051608	"Theoretical m/z 196.060428, Mass diff 0 (0.5 ppm), SMILES O=C(O)NC=1C=CC(O)=C(OCC)C=1, Annotation [C9H11NO4-H]+, Rule of HR True"
+197.0681	53869100
+198.07138	5221829
+207.08893	4636434
+208.09672	2530356	"Theoretical m/z 208.09682, Mass diff 0 (0.48 ppm), SMILES O=CNC=1C=CC(OCC)=C(OCC)C=1, Annotation [C11H15NO3-H]+, Rule of HR True"
+225.09935	104039696
+226.10263	10941497
+238.10718	2606344	"Theoretical m/z 238.10738, Mass diff 0 (0.84 ppm), SMILES O=C(OCC)NC=1C=CC(OC)=C(OCC)C=1, Annotation [C12H17NO4-H]+, Rule of HR True"
+267.14624	73925880	"Theoretical m/z 267.146516, Mass diff 0 (1.03 ppm), SMILES O=C(OC(C)C)NC=1C=CC(OCC)=C(OCC)C=1, Annotation [C14H21NO4]+, Rule of HR False"
+268.1496	10954290
+
+NAME: Diflubenzuron
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1298.9
+PRECURSORMZ: 158.03662
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9ClF2N2O2
+INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 11
+88.01186	841664
+93.01351	1108475	"Theoretical m/z 93.013505, Mass diff 0 (0.05 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-3H]+, Rule of HR True"
+94.02132	695205
+113.01965	2460390	"Theoretical m/z 113.019733, Mass diff 0 (0.74 ppm), SMILES FC1=CC=CC(F)=C1, Annotation [C6H4F2-H]+, Rule of HR True"
+114.02753	1762400
+141.01456	68786584	"Theoretical m/z 141.014652, Mass diff 0 (0.65 ppm), SMILES O=CC=1C(F)=CC=CC=1(F), Annotation [C7H4F2O-H]+, Rule of HR True"
+141.02559	10413919	"Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
+142.0179	5107510
+142.02905	689893
+157.03334	10140829	"Theoretical m/z 157.033372, Mass diff 0 (0.2 ppm), SMILES O=C(N)C=1C(F)=CC=CC=1(F), Annotation [C7H5F2NO]+, Rule of HR False"
+158.03662	757438
+
+NAME: Fenobucarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1582
+PRECURSORMZ: 176.0831
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H17NO2
+INCHIKEY: DIRFUJHNVNOBMY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC(C)C1=CC=CC=C1OC(=O)NC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 15
+77.03851	12413588	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05418	2770657	"Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+91.05418	27233766	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05753	2408918
+93.06984	23636872	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.07318	2415164
+103.05415	11250270	"Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+107.04906	13986535	"Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05415	3995070	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04916	2507454	"Theoretical m/z 119.049142, Mass diff 0 (0.15 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True"
+121.06467	219477808	"Theoretical m/z 121.064792, Mass diff 0 (1.01 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True"
+122.06789	19132906
+135.08028	2299688	"Theoretical m/z 135.080448, Mass diff 0 (1.24 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
+150.10379	34745016
+151.10715	3701689
+
+NAME: Dioxacarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1872.8
+PRECURSORMZ: 199.16904
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H13NO4
+INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CNC(=O)OC1=CC=CC=C1C2OCCO2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 28
+71.08548	895415	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+73.02837	5156798	"Theoretical m/z 73.028408, Mass diff 0 (0.52 ppm), SMILES O1COCC1, Annotation [C3H6O2-H]+, Rule of HR True"
+76.03072	1214276	"Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03852	3093192	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04636	1087939	"Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05418	1180550	"Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+85.10112	1315713	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+87.04404	684152	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+91.05419	1105777	"Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.02561	2237749	"Theoretical m/z 92.025664, Mass diff 0 (0.58 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-2H]+, Rule of HR False"
+93.03347	1386509	"Theoretical m/z 93.033489, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+94.04128	4104931	"Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08548	823342	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+104.0256	3619733	"Theoretical m/z 104.025669, Mass diff 0 (0.67 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O-4H]+, Rule of HR False"
+105.03346	2695674	"Theoretical m/z 105.033494, Mass diff 0 (0.33 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O-3H]+, Rule of HR True"
+107.04908	4141914	"Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+120.02057	2257838	"Theoretical m/z 120.020583, Mass diff 0 (0.11 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2-2H]+, Rule of HR False"
+121.0283	55113548	"Theoretical m/z 121.028408, Mass diff 0 (0.89 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2-H]+, Rule of HR True"
+122.03603	13049357	"Theoretical m/z 122.036233, Mass diff 0 (1.66 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2]+, Rule of HR False"
+123.03946	1459704
+135.04392	2120256	"Theoretical m/z 135.044056, Mass diff 0 (1 ppm), SMILES O=COC1=CC=CC=C1C, Annotation [C8H8O2-H]+, Rule of HR True"
+148.05171	1267145	"Theoretical m/z 148.051886, Mass diff 0 (1.19 ppm), SMILES O1CCOC1C=2C=CC=CC=2, Annotation [C9H10O2-2H]+, Rule of HR False"
+149.05963	13398262	"Theoretical m/z 149.059711, Mass diff 0 (0.54 ppm), SMILES O1CCOC1C=2C=CC=CC=2, Annotation [C9H10O2-H]+, Rule of HR True"
+150.06299	1092220
+163.06265	574004	"Theoretical m/z 163.062781, Mass diff 0 (0.8 ppm), SMILES O=C(OC1=CC=CC=C1C)NC, Annotation [C9H11NO2-2H]+, Rule of HR False"
+165.05456	49838276	"Theoretical m/z 165.054626, Mass diff 0 (-0.4 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True"
+166.06229	17349064	"Theoretical m/z 166.06244, Mass diff 0 (0.9 ppm), SMILES OC1=CC=CC=C1C2OCCO2, Annotation [C9H10O3]+, Rule of HR False"
+167.06552	1508898
+
+NAME: Promecarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1652.7
+PRECURSORMZ: 195.117
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H17NO2
+INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC(=CC(=C1)OC(=O)NC)C(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 20
+77.03855	5389458	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05421	4090008	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+91.05421	21675608	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+103.0542	2566290	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06989	10299226	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04911	5100890	"Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+107.0855	27567084	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.08883	3353966
+115.0542	12342703	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0575	2082300
+117.06982	7053990	"Theoretical m/z 117.069879, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+119.08553	1834687	"Theoretical m/z 119.085529, Mass diff 0 (0.01 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
+121.06476	6581492	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.07254	13670228	"Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
+133.0648	4368926	"Theoretical m/z 133.064798, Mass diff 0 (0.02 ppm), SMILES OC1=CC=CC(=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
+135.08032	165909760	"Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES OC1=CC=CC(=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
+136.08368	15962610
+149.09615	1761594	"Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES OC1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14O-H]+, Rule of HR True"
+150.10387	89620784
+151.10716	8557540
+
+NAME: Fenoxycarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2487.8
+PRECURSORMZ: 301.13068
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO4
+INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 37
+70.07765	1755769	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.08546	2658790	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+77.0385	11057577	"Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04635	2880218	"Theoretical m/z 78.046403, Mass diff 0 (0.68 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+81.06983	2285834	"Theoretical m/z 81.069878, Mass diff 0 (-0.59 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+85.10111	4362068	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+88.03922	140718160	"Theoretical m/z 88.039307, Mass diff 0 (-0.98 ppm), SMILES COC(=O)[CH+]N, Annotation [C3H6NO2]+, Rule of HR True"
+89.04253	5962824
+91.05415	2521729	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+99.11673	1655671	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
+109.02835	2983939	"Theoretical m/z 109.028408, Mass diff 0 (0.53 ppm), SMILES OC1=CC=C(O)C=C1, Annotation [C6H6O2-H]+, Rule of HR True"
+109.10112	3025634	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+115.05416	17305354	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.07047	96486752	"Theoretical m/z 116.070606, Mass diff 0 (1.17 ppm), SMILES O=C(OCC)NCC, Annotation [C5H11NO2-H]+, Rule of HR True"
+117.07376	5564396
+120.04428	1720574	"Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO"
+128.0619	7984453	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.0697	15824509	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07754	3271760
+131.04901	2605722	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+135.0677	2265663	"Theoretical m/z 135.067862, Mass diff 0 (1.2 ppm), SMILES O(C1=CC=CC=C1)CCN, Annotation [C8H11NO-2H]+, Rule of HR False"
+135.11665	2562884	"Theoretical m/z 135.116821, Mass diff 0 (-1.27 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+139.05406	2998958	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06969	7595348	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+155.06024	1440407
+157.06468	10109855	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
+158.07246	13152171
+159.07585	1627390
+168.05681	2081407
+183.08035	2168386	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+185.05962	8958082	"Theoretical m/z 185.059711, Mass diff 0 (0.49 ppm), SMILES OC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C12H10O2-H]+, Rule of HR True"
+186.06737	60494452
+187.07071	8388385
+212.08304	2846278	"Theoretical m/z 212.083182, Mass diff 0 (0.67 ppm), SMILES O(C1=CC=CC=C1)C2=CC=C(OCC)C=C2, Annotation [C14H14O2-2H]+, Rule of HR False"
+255.08872	22233370
+256.0975	8685383	"Theoretical m/z 256.09682, Mass diff 0.001 (2.65 ppm), SMILES O=CNCCOC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C15H15NO3-H]+, Rule of HR True"
+257.10028	1498082
+
+NAME: Indoxacarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3019.3
+PRECURSORMZ: 527.06891
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H17ClF3N3O7
+INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
+INCHI: 
+SMILES: COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 141
+68.99461	534984	"Theoretical m/z 68.994663, Mass diff 0 (0.77 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True"
+75.0229	801985	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03855	676292	"Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.03384	2076638	"Theoretical m/z 78.034374, Mass diff 0 (0 ppm), Formula C5H4N"
+81.01469	394429	"Theoretical m/z 81.015196, Mass diff 0 (0 ppm), Formula C2H3F2O"
+83.02916	515358	"Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F"
+86.0236	1072165	"Theoretical m/z 86.024203, Mass diff 0 (0 ppm), Formula C3H4NO2"
+87.02295	768522	"Theoretical m/z 87.022925, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True"
+88.03931	1742412	"Theoretical m/z 88.039307, Mass diff 0 (0.04 ppm), SMILES COC(=O)[CH+]N, Annotation [C3H6NO2]+, Rule of HR True"
+89.03858	897130	"Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.03382	936743	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
+95.08553	1214775	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.1012	738796	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+104.06206	1560146	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+106.02876	3721691	"Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
+113.03852	3197673	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+114.03384	6353765	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
+115.05422	4144096	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06202	2039473	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+120.09335	386268	"Theoretical m/z 120.093701, Mass diff 0 (0 ppm), Formula C4H11FN3"
+122.06001	662275	"Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
+122.10898	765456	"Theoretical m/z 122.109351, Mass diff 0 (0 ppm), Formula C4H13FN3"
+122.99956	5191512	"Theoretical m/z 122.999605, Mass diff 0 (0.36 ppm), SMILES C=1C=C(C=C(C=1)Cl)C, Annotation [C7H7Cl-3H]+, Rule of HR True"
+123.99477	998405	"Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN"
+124.9966	1806801	"Theoretical m/z 124.996959, Mass diff 0 (0 ppm), Formula C4H4ClF2"
+127.05422	1347870	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.062	2388182	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06981	1236987	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07761	969112	"Theoretical m/z 130.078051, Mass diff 0 (0 ppm), Formula C5H9FN3"
+131.08553	435741	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.04431	1548395	"Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
+134.02362	6956070	"Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
+135.02682	549134
+135.0805	554868	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.00746	3343267	"Theoretical m/z 136.007778, Mass diff 0 (0 ppm), Formula C3H4ClFN3"
+137.01064	442518
+138.00442	1043980
+139.03096	499155	"Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl"
+140.04939	387672	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.0699	408175	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.04141	1453788	"Theoretical m/z 142.041665, Mass diff 0 (0 ppm), Formula C5H5FN3O"
+146.07266	410766	"Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
+146.99956	548044	"Theoretical m/z 146.999602, Mass diff 0 (0.29 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-5H]+, Rule of HR True"
+147.06561	617185
+148.0074	2567959	"Theoretical m/z 148.007427, Mass diff 0 (0.19 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-4H]+, Rule of HR False"
+149.01534	16674999	"Theoretical m/z 149.015252, Mass diff 0 (0.59 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True"
+150.01051	38160012	"Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
+151.01256	6002939
+152.00752	11879960	"Theoretical m/z 152.007858, Mass diff 0 (0 ppm), Formula C5H5ClF2N"
+152.01564	404650
+153.0108	1365042
+155.0601	546540	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+157.02841	2062293	"Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2"
+160.05048	1423102	"Theoretical m/z 160.052429, Mass diff 0.001 (0 ppm), Formula C10H8O2"
+162.01048	3318275	"Theoretical m/z 162.010507, Mass diff 0 (0.17 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN-3H]+, Rule of HR True"
+162.02309	434160	"Theoretical m/z 162.023428, Mass diff 0 (0 ppm), Formula C5H6ClFN3"
+163.0309	2921033	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
+164.02611	6301882	"Theoretical m/z 164.026157, Mass diff 0 (0.29 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN-H]+, Rule of HR True"
+165.03401	7425025	"Theoretical m/z 165.033982, Mass diff 0 (0.17 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN]+, Rule of HR False"
+166.02318	2415794	"Theoretical m/z 166.023508, Mass diff 0 (0 ppm), Formula C6H7ClF2N"
+166.03754	593597
+167.03108	2200038
+168.02107	507028
+175.02397	1700860	"Theoretical m/z 175.023947, Mass diff 0 (0.13 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-2H]+, Rule of HR False"
+176.00235	8018320	"Theoretical m/z 176.002352, Mass diff 0 (0.01 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-6H]+, Rule of HR False"
+177.01019	6234392	"Theoretical m/z 177.010177, Mass diff 0 (0.08 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-5H]+, Rule of HR True"
+177.99936	3830269	"Theoretical m/z 177.999499, Mass diff 0 (0 ppm), Formula C2H4ClF3N3O"
+178.02928	429869	"Theoretical m/z 178.026609, Mass diff -0.003 (0 ppm), Formula C9H6O4"
+179.00716	1397919
+179.02582	3824822	"Theoretical m/z 179.025827, Mass diff 0 (0.04 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-3H]+, Rule of HR True"
+180.0211	1464808	"Theoretical m/z 180.021076, Mass diff 0 (0.13 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(O))Cl, Annotation [C9H8ClNO-H]+, Rule of HR True"
+181.02284	598797
+185.07088	1149448	"Theoretical m/z 185.071488, Mass diff 0 (0 ppm), Formula C11H9N2O"
+188.03177	949468	"Theoretical m/z 188.032088, Mass diff 0 (0 ppm), Formula C7H8O6"
+189.0213	3160180	"Theoretical m/z 189.018784, Mass diff -0.003 (0 ppm), Formula C10H5O4"
+190.04738	6207542	"Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6"
+191.01846	1926241
+191.03699	572171	"Theoretical m/z 191.034434, Mass diff -0.003 (0 ppm), Formula C10H7O4"
+192.02101	2847916	"Theoretical m/z 192.021066, Mass diff 0 (0.29 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-3H]+, Rule of HR True"
+193.02902	1624225	"Theoretical m/z 193.028891, Mass diff 0 (0.67 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-2H]+, Rule of HR False"
+194.03671	1325734	"Theoretical m/z 194.036716, Mass diff 0 (0.03 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-H]+, Rule of HR True"
+195.02081	1074764	"Theoretical m/z 195.02074, Mass diff 0 (0.36 ppm), SMILES O=C(O)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H9ClO2-H]+, Rule of HR True"
+203.01883	36459584	"Theoretical m/z 203.018866, Mass diff 0 (0.18 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False"
+204.0221	6095560
+205.01642	2622322
+206.0004	1884560	"Theoretical m/z 206.000329, Mass diff 0 (0.34 ppm), SMILES O=C(O)C2C(=N)C=1C=CC(=CC=1C2)Cl, Annotation [C10H8ClNO2-3H]+, Rule of HR True"
+207.02081	7563582	"Theoretical m/z 207.02073, Mass diff 0 (0.38 ppm), SMILES O=C(OC)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C11H11ClO2-3H]+, Rule of HR True"
+208.02388	1057081
+209.01781	2273758	"Theoretical m/z 209.018089, Mass diff 0 (0 ppm), Formula C8H8ClF2O2"
+216.99251	839824	"Theoretical m/z 216.99251, Mass diff 0 (0 ppm), SMILES O=CC2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C11H10ClNO2-6H]+, Rule of HR False"
+218.04245	27265702	"Theoretical m/z 218.042337, Mass diff 0 (0.52 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True"
+219.03204	9909647	"Theoretical m/z 219.029348, Mass diff -0.003 (0 ppm), Formula C11H7O5"
+220.03467	1044615
+221.0291	3906336	"Theoretical m/z 221.029435, Mass diff 0 (1.52 ppm), SMILES O=C(O)NC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO3]+, Rule of HR False"
+221.04759	1588212	"Theoretical m/z 221.048166, Mass diff 0 (0 ppm), Formula C11H10ClN2O"
+222.03171	3975402	"Theoretical m/z 222.031635, Mass diff 0 (0.34 ppm), SMILES O=C(OC)C2C(=N)C=1C=CC(=CC=1C2)Cl, Annotation [C11H10ClNO2-H]+, Rule of HR True"
+223.01553	2001374	"Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C2(O)(CC=1C=CC(=CC=1C2)Cl), Annotation [C11H11ClO3-3H]+, Rule of HR True"
+224.02862	1370069	"Theoretical m/z 224.028988, Mass diff 0 (0 ppm), Formula C8H9ClF2NO2"
+230.99562	1142842	"Theoretical m/z 230.99613, Mass diff 0 (0 ppm), Formula C11H4ClN2O2"
+232.00351	13046395	"Theoretical m/z 232.003414, Mass diff 0 (0.41 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2))Cl, Annotation [C11H9ClN2O2-4H]+, Rule of HR False"
+233.00546	2611990
+234.00055	3984319	"Theoretical m/z 234.001417, Mass diff 0 (0 ppm), Formula C8H3F3NO4"
+235.04509	9967069	"Theoretical m/z 235.045075, Mass diff 0 (0.06 ppm), SMILES O=C(OC)NC1=CC=C(OC(F)(F)F)C=C1, Annotation [C9H8F3NO3]+, Rule of HR False"
+236.04768	1775063
+237.04246	755503
+238.02618	751260	"Theoretical m/z 238.026554, Mass diff 0 (1.57 ppm), SMILES O=C(OC)C2(O)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C11H10ClNO3-H]+, Rule of HR True"
+245.05328	1847239
+248.0109	1674337	"Theoretical m/z 248.011446, Mass diff 0 (0 ppm), Formula C12H7ClNO3"
+248.98862	383979	"Theoretical m/z 248.988994, Mass diff 0 (0 ppm), Formula C5H5ClF3N2O4"
+250.02661	655709	"Theoretical m/z 250.026544, Mass diff 0 (0.26 ppm), SMILES O=C(OC)C2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C12H12ClNO3-3H]+, Rule of HR True"
+252.04179	430593	"Theoretical m/z 252.042194, Mass diff 0 (1.6 ppm), SMILES O=C(OC)C2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C12H12ClNO3-H]+, Rule of HR True"
+259.99835	943565	"Theoretical m/z 259.998333, Mass diff 0 (0.06 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2)(C=O))Cl, Annotation [C12H9ClN2O3-4H]+, Rule of HR False"
+261.04822	1063463	"Theoretical m/z 261.048145, Mass diff 0 (0.29 ppm), SMILES O=CN(C(=O)NC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H9F3N2O3-H]+, Rule of HR True"
+261.99545	611612	"Theoretical m/z 261.996332, Mass diff 0 (0 ppm), Formula C9H3F3NO5"
+262.03207	396742	"Theoretical m/z 262.032184, Mass diff 0 (0.44 ppm), SMILES O=CN(C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H8F3NO4-H]+, Rule of HR True"
+263.02188	2271992	"Theoretical m/z 263.021808, Mass diff 0 (0.27 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2)(C=O))Cl, Annotation [C12H9ClN2O3-H]+, Rule of HR True"
+264.02966	15966383	"Theoretical m/z 264.029608, Mass diff 0 (0.2 ppm), SMILES O=C(OC)C23(OCNN=C3(C=1C=CC(=CC=1C2)Cl)), Annotation [C12H11ClN2O3-2H]+, Rule of HR False"
+265.01987	714166	"Theoretical m/z 265.020294, Mass diff 0 (0 ppm), Formula C6H9ClF3N2O4"
+265.03754	3392924
+266.0267	4981454	"Theoretical m/z 266.027632, Mass diff 0 (0 ppm), Formula C9H7F3NO5"
+266.99908	783587	"Theoretical m/z 266.999559, Mass diff 0 (0 ppm), Formula C5H7ClF3N2O5"
+278.06351	779103	"Theoretical m/z 278.064017, Mass diff 0 (0 ppm), Formula C11H11F3NO4"
+279.05914	1286307	"Theoretical m/z 279.058729, Mass diff 0 (1.47 ppm), SMILES O=C(OC)N(C(=O)N)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H9F3N2O4+H]+, Rule of HR True"
+289.04303	4372278	"Theoretical m/z 289.043084, Mass diff 0 (0.19 ppm), SMILES O=C(OC)N(C(=O)NC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C11H11F3N2O4-3H]+, Rule of HR True"
+290.04575	493354
+321.0693	4941843	"Theoretical m/z 321.069831, Mass diff 0 (0 ppm), Formula C12H12F3N2O5"
+322.07318	588946
+357.04806	474871	"Theoretical m/z 357.048702, Mass diff 0 (0 ppm), Formula C18H8F3N2O3"
+366.03793	3767676	"Theoretical m/z 366.038054, Mass diff 0 (0 ppm), Formula C16H13ClNO7"
+367.04187	717367
+368.03458	1121896
+424.04294	459488	"Theoretical m/z 424.043282, Mass diff 0 (0 ppm), Formula C22H9F3NO5"
+468.05713	2012242	"Theoretical m/z 468.056873, Mass diff 0 (0.55 ppm), SMILES O=C(OC)C23(OCN(N=C3(C=1C=CC(=CC=1C2)Cl))C(=O)NC4=CC=C(OC(F)(F)F)C=C4), Annotation [C20H15ClF3N3O5-H]+, Rule of HR True"
+469.06088	421565
+470.05493	611706	"Theoretical m/z 470.055516, Mass diff 0 (0 ppm), Formula C22H14ClFN3O6"
+499.07523	4223521
+500.07913	956473
+501.0719	1360289
+527.06891	2237542	"Theoretical m/z 527.070179, Mass diff 0.001 (2.41 ppm), SMILES O=C(OC)N(C(=O)N2N=CC=1C=CC(=CC=1CC(OC2)C(=O)OC)Cl)C3=CC=C(OC(F)(F)F)C=C3, Annotation [C22H18ClF3N3O7-H]+, Rule of HR True"
+528.07196	522505
+529.06592	697506
+
+NAME: Iprovalicarb isomer 1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2168.3
+PRECURSORMZ: 320.98038
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H28N2O3
+INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
+INCHI: 
+SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 34
+72.08074	14519205	"Theoretical m/z 72.080772, Mass diff 0 (-0.45 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
+73.08411	697146
+77.03855	1837176	"Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04641	742947	"Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05423	695481	"Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+91.05422	14242220	"Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05756	1252655
+93.06991	2146614	"Theoretical m/z 93.069876, Mass diff 0 (0.37 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
+98.06003	28330892	"Theoretical m/z 98.060037, Mass diff 0 (0.07 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True"
+99.06335	1647170
+102.04642	772286	"Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False"
+103.0542	1188774	"Theoretical m/z 103.054223, Mass diff 0 (0.23 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True"
+104.06201	1082611	"Theoretical m/z 104.062048, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False"
+105.06988	815744	"Theoretical m/z 105.069873, Mass diff 0 (0.06 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True"
+114.12777	1750228	"Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N"
+115.05428	5741236	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+115.08665	743835	"Theoretical m/z 115.086589, Mass diff 0 (0.53 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True"
+116.07058	63979284	"Theoretical m/z 116.070606, Mass diff 0 (0.22 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True"
+117.06981	14891238	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.06505	5768904
+119.08548	32577108	"Theoretical m/z 119.085529, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True"
+120.08071	8414821	"Theoretical m/z 120.080776, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True"
+133.08855	778963	"Theoretical m/z 133.088599, Mass diff 0 (0.37 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
+134.09634	64237244	"Theoretical m/z 134.096424, Mass diff 0 (0.62 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"
+135.09962	6608832
+143.08147	1694330	"Theoretical m/z 143.081501, Mass diff 0 (0.21 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True"
+144.06549	743789	"Theoretical m/z 144.065525, Mass diff 0 (0.24 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True"
+146.05998	3150845	"Theoretical m/z 146.060037, Mass diff 0 (0.39 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
+158.11757	6384783	"Theoretical m/z 158.117557, Mass diff 0 (0.08 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
+159.12086	866015
+160.07564	925321	"Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
+174.09135	1944117	"Theoretical m/z 174.091333, Mass diff 0 (0.1 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
+202.12257	1851965	"Theoretical m/z 202.122644, Mass diff 0 (0.37 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"
+217.14609	684693
+
+NAME: Ametryn
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1892
+PRECURSORMZ: 227.1199
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H17N5S
+INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 65
+68.02433	9808235	"Theoretical m/z 68.024322, Mass diff 0 (0.12 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
+69.0447	4078254	"Theoretical m/z 69.044725, Mass diff 0 (0.36 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
+71.06036	3759593	"Theoretical m/z 71.060375, Mass diff 0 (0.21 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True"
+74.00588	3833089	"Theoretical m/z 74.005893, Mass diff 0 (0.18 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
+84.9855	5145961	"Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
+85.10119	1885945	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+93.01962	2618563	"Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
+94.04	6076424	"Theoretical m/z 94.039969, Mass diff 0 (0.32 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-5H]+, Rule of HR True"
+95.03523	1799436	"Theoretical m/z 95.035771, Mass diff 0 (0 ppm), Formula C3H3N4"
+95.08554	1709399	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.05562	9752288	"Theoretical m/z 96.05562, Mass diff 0 (0 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.07609	2119226	"Theoretical m/z 97.076021, Mass diff 0 (0.72 ppm), SMILES N(=CNC(C)C)C, Annotation [C5H12N2-3H]+, Rule of HR True"
+97.1012	1281999	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+98.53622	6570441
+99.00115	3492720	"Theoretical m/z 99.001146, Mass diff 0 (0.04 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True"
+100.00895	2233796
+102.01203	1403994	"Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S"
+110.0713	3731134	"Theoretical m/z 110.071275, Mass diff 0 (0.23 ppm), SMILES N=CN=CNC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
+111.05395	9167422
+112.06174	1730160	"Theoretical m/z 112.06232, Mass diff 0 (0 ppm), Formula C3H6N5"
+116.0277	2250302	"Theoretical m/z 116.027691, Mass diff 0 (0.08 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
+117.04807	6287110	"Theoretical m/z 117.048092, Mass diff 0 (0.18 ppm), SMILES N(=CS)CNCC, Annotation [C4H10N2S-H]+, Rule of HR True"
+122.07124	10020911	"Theoretical m/z 122.071822, Mass diff 0 (0 ppm), Formula C6H8N3"
+123.06644	3065939	"Theoretical m/z 123.066524, Mass diff 0 (0.68 ppm), SMILES N1=CN=C(N=C1)NCC, Annotation [C5H8N4-H]+, Rule of HR True"
+127.00727	2391524	"Theoretical m/z 127.007293, Mass diff 0 (0.18 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True"
+128.02766	4312759	"Theoretical m/z 128.027693, Mass diff 0 (0.26 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True"
+136.08691	1872683	"Theoretical m/z 136.087472, Mass diff 0 (0 ppm), Formula C7H10N3"
+137.08215	2509885	"Theoretical m/z 137.082172, Mass diff 0 (0.16 ppm), SMILES N=1C=NC(=NC=1)NC(C)C, Annotation [C6H10N4-H]+, Rule of HR True"
+138.07742	7687838	"Theoretical m/z 138.077427, Mass diff 0 (0.05 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
+139.08522	3917580
+140.09297	1770742	"Theoretical m/z 140.093077, Mass diff 0 (0.76 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5+H]+, Rule of HR True"
+141.02287	1683334	"Theoretical m/z 141.022937, Mass diff 0 (0.48 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True"
+142.04338	6155572	"Theoretical m/z 142.043344, Mass diff 0 (0.25 ppm), SMILES N=C(N=CSC)NCC, Annotation [C5H11N3S-3H]+, Rule of HR True"
+144.05907	1841127	"Theoretical m/z 144.058994, Mass diff 0 (0.53 ppm), SMILES N=C(N=CSC)NCC, Annotation [C5H11N3S-H]+, Rule of HR True"
+152.02768	2076616	"Theoretical m/z 152.028243, Mass diff 0 (0 ppm), Formula C6H6N3S"
+152.09306	8828590	"Theoretical m/z 152.093067, Mass diff 0 (0.04 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True"
+153.02289	1943011	"Theoretical m/z 153.022943, Mass diff 0 (0.35 ppm), SMILES N=1C=NC(=NC=1NCC)S, Annotation [C5H8N4S-3H]+, Rule of HR True"
+153.1134	1270656	"Theoretical m/z 153.113473, Mass diff 0 (0.48 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-3H]+, Rule of HR True"
+155.03853	17006082	"Theoretical m/z 155.038593, Mass diff 0 (0.41 ppm), SMILES N=1C=NC(=NC=1NCC)S, Annotation [C5H8N4S-H]+, Rule of HR True"
+156.03374	6285249	"Theoretical m/z 156.033847, Mass diff 0 (0.69 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
+157.04167	6153612
+166.10879	2167673	"Theoretical m/z 166.108722, Mass diff 0 (0.41 ppm), SMILES N1=CN=C(N=C1NC)NC(C)C, Annotation [C7H13N5-H]+, Rule of HR True"
+168.088	1748061	"Theoretical m/z 168.084695, Mass diff -0.004 (0 ppm), Formula C9H14NS"
+169.05429	7990112	"Theoretical m/z 169.054248, Mass diff 0 (0.25 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S-H]+, Rule of HR True"
+170.04948	50233000	"Theoretical m/z 170.049488, Mass diff 0 (0.05 ppm), SMILES N=1C(=NC(=NC=1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True"
+171.06981	10662595	"Theoretical m/z 171.069899, Mass diff 0 (0.52 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S+H]+, Rule of HR True"
+172.04526	2664676
+181.13219	2167730
+182.04959	1668567	"Theoretical m/z 182.049493, Mass diff 0 (0.53 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True"
+184.06522	25295068	"Theoretical m/z 184.065143, Mass diff 0 (0.42 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)N, Annotation [C6H11N5S-H]+, Rule of HR True"
+185.07297	40896188
+186.07631	4035499
+187.06874	1815347
+194.14006	2668936	"Theoretical m/z 194.140571, Mass diff 0 (0 ppm), Formula C9H16N5"
+196.06517	1701454	"Theoretical m/z 196.065133, Mass diff 0 (0.19 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NC, Annotation [C7H13N5S-3H]+, Rule of HR True"
+199.08858	3224344
+210.08073	2327735	"Theoretical m/z 210.081341, Mass diff 0 (0 ppm), Formula C8H12N5S"
+212.09642	86638008	"Theoretical m/z 212.096439, Mass diff 0 (0.09 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-H]+, Rule of HR True"
+213.09966	7856254
+214.09215	4013275
+224.15065	1275124
+226.11214	9716749	"Theoretical m/z 226.112642, Mass diff 0 (0 ppm), Formula C9H16N5S"
+227.11986	118700784	"Theoretical m/z 227.11992, Mass diff 0 (0.26 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCC, Annotation [C9H17N5S]+, Rule of HR False"
+228.12334	13148933
+229.11568	5594496
+
+NAME: Azoxystrobin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3076.1
+PRECURSORMZ: 403.11612
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H17N3O5
+INCHIKEY: WFDXOXNFNRHQEC-GHRIWEEISA-N
+INCHI: 
+SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 59
+75.02294	2466661	"Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03854	2049972	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+83.08547	1249187	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+89.03854	2287948	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.0464	924740	"Theoretical m/z 90.046401, Mass diff 0 (0.01 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
+95.0855	1271423	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+102.03373	1162158	"Theoretical m/z 102.033825, Mass diff 0 (0.93 ppm), SMILES N#CC=1C=CC=CC=1, Annotation [C7H5N-H]+, Rule of HR True"
+103.05418	1010422	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06196	932925	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06987	978842	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+114.03381	1308682	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
+115.0542	907024	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04939	1027203	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+128.04935	1014312	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+129.04462	2786119	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+130.03984	2875410
+133.02832	2291071	"Theoretical m/z 133.028954, Mass diff 0 (0 ppm), Formula C8H5O2"
+133.10109	2413037	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+144.04436	1735877	"Theoretical m/z 144.044391, Mass diff 0 (0.22 ppm), SMILES N#CC1=CC=CC=C1(OC=C), Annotation [C9H7NO-H]+, Rule of HR True"
+145.02834	2750068	"Theoretical m/z 145.028954, Mass diff 0 (0 ppm), Formula C9H5O2"
+147.04398	1037474	"Theoretical m/z 147.044061, Mass diff 0 (0.55 ppm), SMILES OC1=CC=CC=C1(C=COC), Annotation [C9H10O2-3H]+, Rule of HR True"
+147.11668	1044047	"Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
+156.04422	1568908	"Theoretical m/z 156.044397, Mass diff 0 (1.13 ppm), SMILES N#CC1=CC=CC=C1(OC=CC), Annotation [C10H9NO-3H]+, Rule of HR True"
+171.05507	900727	"Theoretical m/z 171.055286, Mass diff 0 (1.26 ppm), SMILES N2=CN=C(OC=1C=CC=CC=1)C=C2, Annotation [C10H8N2O-H]+, Rule of HR True"
+172.03918	7931940	"Theoretical m/z 172.039306, Mass diff 0 (0.73 ppm), SMILES N=COC1=CC=CC=C1(C=COC), Annotation [C10H11NO2-5H]+, Rule of HR True"
+173.04269	970708
+176.04671	1090601	"Theoretical m/z 176.04679, Mass diff 0 (0.45 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC=1, Annotation [C10H10O3-2H]+, Rule of HR False"
+187.05011	1025108	"Theoretical m/z 187.050205, Mass diff 0 (0.51 ppm), SMILES OC=2N=CN=C(OC=1C=CC=CC=1)C=2, Annotation [C10H8N2O2-H]+, Rule of HR True"
+191.07014	4876508	"Theoretical m/z 191.07027, Mass diff 0 (0.68 ppm), SMILES O=C(OC)C(=COC)C=1C=CC=CC=1, Annotation [C11H12O3-H]+, Rule of HR True"
+195.05528	904446	"Theoretical m/z 195.055838, Mass diff 0 (0 ppm), Formula C12H7N2O"
+200.03412	1194517	"Theoretical m/z 200.034225, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=N), Annotation [C11H11NO3-5H]+, Rule of HR True"
+201.04196	973990	"Theoretical m/z 201.04205, Mass diff 0 (0.45 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=N), Annotation [C11H11NO3-4H]+, Rule of HR False"
+210.04224	1336629	"Theoretical m/z 210.040247, Mass diff -0.003 (0 ppm), Formula C9H8NO5"
+216.06543	1954735	"Theoretical m/z 216.065515, Mass diff 0 (0.39 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC(=N)C), Annotation [C12H13NO3-3H]+, Rule of HR True"
+229.06074	3743143	"Theoretical m/z 229.060769, Mass diff 0 (0.13 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=NC=N), Annotation [C12H12N2O3-3H]+, Rule of HR True"
+253.06059	3674686	"Theoretical m/z 253.060754, Mass diff 0 (0.65 ppm), SMILES O=CC(=COC)C2=CC=CC=C2(OC1=NC=NC=C1), Annotation [C14H12N2O3-3H]+, Rule of HR True"
+272.0817	890855
+273.06576	2007506	"Theoretical m/z 273.065856, Mass diff 0 (0.35 ppm), SMILES N#CC2=CC=CC=C2(OC(N=C)=CCOC=1C=CC=CC=1), Annotation [C17H14N2O2-5H]+, Rule of HR True"
+288.07666	1016603	"Theoretical m/z 288.07674, Mass diff 0 (0.28 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC=1C=CC=CC=1)C=2), Annotation [C17H11N3O2-H]+, Rule of HR True"
+300.07663	7335414	"Theoretical m/z 300.076745, Mass diff 0 (0.38 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C)C=2), Annotation [C18H13N3O2-3H]+, Rule of HR True"
+301.0853	4271009
+312.07681	1148153	"Theoretical m/z 312.076745, Mass diff 0 (0.21 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=C))C=2), Annotation [C19H13N3O2-3H]+, Rule of HR True"
+314.0921	2453426	"Theoretical m/z 314.092395, Mass diff 0 (0.94 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=C))C=2), Annotation [C19H13N3O2-H]+, Rule of HR True"
+328.07147	7575222	"Theoretical m/z 328.071679, Mass diff 0 (0.64 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC=O)C=2), Annotation [C19H13N3O3-3H]+, Rule of HR True"
+329.07947	4181228
+330.08286	3101242
+340.07129	858711	"Theoretical m/z 340.071679, Mass diff 0 (1.15 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=C)C=O)C=2), Annotation [C20H13N3O3-3H]+, Rule of HR True"
+344.1029	82633208	"Theoretical m/z 344.102955, Mass diff 0 (0.16 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=COC))C=2), Annotation [C20H15N3O3-H]+, Rule of HR True"
+345.10632	24169088
+346.10928	3387674
+356.06644	1764249	"Theoretical m/z 356.066583, Mass diff 0 (0.4 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(C=O)=CO)C=2), Annotation [C20H13N3O4-3H]+, Rule of HR True"
+359.09009	1066460	"Theoretical m/z 359.090064, Mass diff 0 (0.07 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC(=O)OC)C=2), Annotation [C20H15N3O4-2H]+, Rule of HR False"
+360.09766	10727462	"Theoretical m/z 360.097889, Mass diff 0 (0.63 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC(=O)OC)C=2), Annotation [C20H15N3O4-H]+, Rule of HR True"
+361.10132	2342812
+372.09781	9837391	"Theoretical m/z 372.097889, Mass diff 0 (0.21 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(C=O)=COC)C=2), Annotation [C21H15N3O4-H]+, Rule of HR True"
+373.10117	2189120
+388.09259	21474178	"Theoretical m/z 388.092792, Mass diff 0 (0.52 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=COC)C(=O)O)C=2), Annotation [C21H15N3O5-H]+, Rule of HR True"
+389.0961	4750262
+403.11612	1865863	"Theoretical m/z 403.116273, Mass diff 0 (0.38 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=COC)C(=O)OC)C=2), Annotation [C22H17N3O5]+, Rule of HR False"
+
+NAME: Benalaxyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2388.6
+PRECURSORMZ: 325.16748
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H23NO3
+INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 33
+77.0386	4873046	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05426	6871117	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+91.05426	53594916	"Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05759	4553482
+103.05426	2745110	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06994	7109329	"Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+117.05731	13558197	"Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
+118.0651	8048281	"Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+120.08077	2906964	"Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
+121.10119	7816492	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+132.08078	14732305	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08859	6282428	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+146.09651	11727684	"Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
+147.10436	8219070	"Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False"
+148.11203	242091696	"Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
+149.11537	26461248
+162.12775	5650417	"Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
+174.09148	12331762	"Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
+176.10707	61905332	"Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True"
+177.11034	7250766
+202.08633	12635361	"Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True"
+204.10211	29720764	"Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True"
+205.10539	3782631
+206.11768	51674160	"Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True"
+207.12549	27718816	"Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False"
+208.12889	3976375
+234.11256	24516968	"Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True"
+235.11583	3156373
+239.13057	2606493
+266.15402	25079834	"Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True"
+267.15729	5023788
+293.14099	8124682
+325.16748	2926786	"Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"
+
+NAME: Benzoximate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1925.6
+PRECURSORMZ: 344.98682
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H18ClNO5
+INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 35
+75.0229	105276	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03854	115672	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+112.97878	243911	"Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO"
+115.03894	86385	"Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3"
+125.98657	190933
+126.06742	185089	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
+126.98189	107607	"Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4"
+127.98357	108224
+140.97365	843914	"Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2"
+142.00543	145901	"Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
+142.97075	359197	"Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl"
+143.00711	114246
+143.08543	133841	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+149.02327	106995	"Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3"
+154.00532	92075	"Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO"
+154.98924	199219	"Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True"
+155.06024	224072	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
+155.99707	227109	"Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False"
+156.98637	84265	"Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl"
+169.00502	198272	"Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2"
+170.00023	296423	"Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2"
+179.00096	473982	"Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5"
+183.99214	2800772	"Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O"
+184.99551	323424
+185.98914	841734
+194.99594	192031
+196.98486	184802	"Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4"
+197.02367	117201	"Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False"
+197.99528	174846	"Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3"
+199.01553	8251376	"Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True"
+200.01884	840337
+201.01256	2591049	"Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO"
+202.01592	292766
+213.01862	160831	"Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False"
+291.12601	97188	"Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"
+
+NAME: Boscalid
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2830.2
+PRECURSORMZ: 342.03207
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12Cl2N2O
+INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 46
+76.01814	10582415	"Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True"
+84.98389	1935522	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+87.02291	1737018	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+94.02873	7383369	"Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
+95.08548	1824911	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+111.11678	1579215
+111.99476	41749140	"Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True"
+112.99812	5925957
+113.99184	16379348
+114.04636	1426646
+115.05416	1645781	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+130.00532	1967671	"Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
+138.04636	2105353
+139.05418	12504047	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.98964	132083136	"Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True"
+140.04935	7393068	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+140.99293	8896231
+141.98671	40299688
+142.99008	1800805
+150.04628	1338520
+152.06192	1795807
+164.04933	1773901	"Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N"
+166.06508	15334133	"Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True"
+167.07283	19326010
+168.07613	2184450
+201.03388	4933660	"Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False"
+202.0417	3153368	"Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True"
+203.03085	2278382
+204.03365	14039655	"Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N"
+205.0369	1603450
+206.03064	4100392
+230.03665	10106663	"Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True"
+231.03989	1716098
+232.03372	2693833
+271.08636	2378171	"Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True"
+305.04742	1524045	"Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O"
+307.06305	18464352	"Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True"
+308.06641	3455549
+309.06009	5247268
+325.02911	5033886	"Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2"
+327.02606	2646276
+342.03207	60513996	"Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"
+343.03546	12110831
+344.02899	39416760
+345.03244	6461329
+346.02585	4806558
+
+NAME: Butafenacil
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2741.7
+PRECURSORMZ: 474.08041
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H18ClF3N2O6
+INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 12
+82.02869	5575546	"Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True"
+123.99475	22355568	"Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
+125.99178	7112878	"Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N"
+179.98451	107604368	"Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True"
+180.98781	9480369
+181.98148	34751428	"Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2"
+182.98496	3204502
+196.98735	4067410	"Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False"
+331.00891	290431168	"Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"
+332.0123	40438952
+333.00571	93260048
+334.00922	12213344
+
+NAME: Carbetamide
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2009.3
+PRECURSORMZ: 236.11537
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16N2O3
+INCHIKEY: AMRQXHFXNZFDCH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+71.08548	423636	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+72.08071	1121773	"Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
+74.05999	560945	"Theoretical m/z 74.060041, Mass diff 0 (0.69 ppm), SMILES O=CNCC, Annotation [C3H7NO+H]+, Rule of HR True"
+77.03852	1769406	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+91.04163	4604632	"Theoretical m/z 91.041647, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+92.04943	3792902	"Theoretical m/z 92.049472, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
+93.05727	10387390	"Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
+94.06061	726705
+106.06508	1088479	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+119.03651	36487572
+120.04418	8339605	"Theoretical m/z 120.044391, Mass diff 0 (1.76 ppm), SMILES O=CNC1=CC=CC=C1, Annotation [C7H7NO-H]+, Rule of HR True"
+121.06462	1033952	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+132.04425	397155	"Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
+137.04704	503329
+165.07835	913559	"Theoretical m/z 165.078431, Mass diff 0 (0.49 ppm), SMILES O=C(OCC)NC1=CC=CC=C1, Annotation [C9H11NO2]+, Rule of HR False"
+236.11537	863660	"Theoretical m/z 236.11554, Mass diff 0 (0.72 ppm), SMILES O=C(OC(C(=O)NCC)C)NC1=CC=CC=C1, Annotation [C12H16N2O3]+, Rule of HR False"
+
+NAME: Carfentrazone-ethyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2335.6
+PRECURSORMZ: 411.03686
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H14Cl2F3N3O3
+INCHIKEY: MLKCGVHIFJBRCD-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 83
+92.03083	2989349	"Theoretical m/z 92.030633, Mass diff 0 (2.14 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
+100.0184	2880284
+107.0294	7356293	"Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F"
+108.02464	2271625
+114.03411	2044626	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
+120.03726	4677524	"Theoretical m/z 120.036783, Mass diff 0 (3.98 ppm), SMILES FC(F)NC(=NN)C, Annotation [C3H7F2N3-3H]+, Rule of HR True"
+121.03249	2838956
+132.02472	6766765	"Theoretical m/z 132.024952, Mass diff 0 (0 ppm), Formula C8H3FN"
+133.0325	5751414	"Theoretical m/z 133.030097, Mass diff -0.003 (0 ppm), Formula C5H6FO3"
+134.04034	20300992	"Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
+135.0437	3240649
+140.99048	5464409	"Theoretical m/z 140.990182, Mass diff 0 (2.11 ppm), SMILES FC1=CC=C(C(=C1)Cl)C, Annotation [C7H6ClF-3H]+, Rule of HR True"
+141.98579	2634195	"Theoretical m/z 141.985437, Mass diff 0 (2.49 ppm), SMILES FC=1C=C(C=CC=1(N))Cl, Annotation [C6H5ClFN-3H]+, Rule of HR True"
+143.00621	4396816	"Theoretical m/z 143.005832, Mass diff 0 (2.64 ppm), SMILES FC1=CC=C(C(=C1)Cl)C, Annotation [C7H6ClF-H]+, Rule of HR True"
+146.05295	1797738	"Theoretical m/z 146.052979, Mass diff -0.001 (0 ppm), Formula C5H6F2N3"
+148.03087	3884962
+149.0031	2127424	"Theoretical m/z 149.003883, Mass diff 0 (0 ppm), Formula C8H2FO2"
+150.03536	2391859	"Theoretical m/z 150.035517, Mass diff 0 (0 ppm), Formula C8H5FNO"
+151.01921	1999321	"Theoretical m/z 151.019533, Mass diff 0 (0 ppm), Formula C8H4FO2"
+153.9984	2180890	"Theoretical m/z 153.998356, Mass diff -0.001 (0 ppm), Formula C3H3ClF2N3"
+156.00136	3683077	"Theoretical m/z 156.001077, Mass diff 0 (1.81 ppm), SMILES FC=1C=C(C(=CC=1(N))C)Cl, Annotation [C7H7ClFN-3H]+, Rule of HR True"
+157.99846	2304854	"Theoretical m/z 157.999051, Mass diff 0 (0 ppm), Formula C7N3O2"
+168.00153	11854331	"Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2"
+169.00922	7277784	"Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2"
+169.9985	5966918	"Theoretical m/z 169.999051, Mass diff 0 (0 ppm), Formula C8N3O2"
+171.00629	4450250	"Theoretical m/z 171.005774, Mass diff -0.001 (0 ppm), Formula C8H2F3O"
+183.99648	2842007	"Theoretical m/z 183.995996, Mass diff 0 (2.63 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
+186.0121	2117884	"Theoretical m/z 186.011646, Mass diff 0 (2.44 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)C, Annotation [C8H7ClFNO-H]+, Rule of HR True"
+194.9886	1847610	"Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2"
+195.99648	2907305	"Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3"
+197.00421	3954684	"Theoretical m/z 197.004857, Mass diff 0 (0 ppm), Formula C6H8Cl2FN2"
+211.00743	1882578	"Theoretical m/z 211.006891, Mass diff 0.001 (2.56 ppm), SMILES O=CN(N=CC)C=1C=CC(=CC=1(F))Cl, Annotation [C9H8ClFN2O-3H]+, Rule of HR True"
+220.99178	1833613
+222.98349	2975696	"Theoretical m/z 222.984121, Mass diff 0 (0 ppm), Formula C7H6Cl2FN2O"
+233.0163	1853116	"Theoretical m/z 233.016946, Mass diff 0 (0 ppm), Formula C13H7ClFO"
+234.02422	2180042	"Theoretical m/z 234.024571, Mass diff 0 (0 ppm), Formula C8H7ClF2N3O"
+240.03397	7686234	"Theoretical m/z 240.033451, Mass diff 0.001 (2.16 ppm), SMILES O=C1NC(=NN1C=2C=C(C(=CC=2(F))Cl)C)C, Annotation [C10H9ClFN3O-H]+, Rule of HR True"
+240.99802	6146740	"Theoretical m/z 240.998709, Mass diff 0 (0 ppm), Formula C12H8Cl2F"
+242.03098	3447396	"Theoretical m/z 242.031486, Mass diff 0 (0 ppm), Formula C9H12Cl2F2N"
+242.99516	2353624
+252.03424	2224340	"Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N"
+254.04965	4296016
+262.01852	5180725	"Theoretical m/z 262.019616, Mass diff 0.001 (4.18 ppm), SMILES FC=1C=C(C(=CC=1(N))CC(COCC)Cl)Cl, Annotation [C11H14Cl2FNO-3H]+, Rule of HR True"
+268.99286	3077011	"Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO"
+272.04721	4687647	"Theoretical m/z 272.04842, Mass diff 0.001 (4.45 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)CCC(=O)OCC, Annotation [C12H13ClFNO3-H]+, Rule of HR True"
+280.02911	3772010	"Theoretical m/z 280.030195, Mass diff 0.001 (3.88 ppm), SMILES O=C(OCC)C(CC1=CC(N)=C(F)C=C1Cl)Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True"
+282.0253	2701175
+284.04031	2546471
+288.01071	2058602	"Theoretical m/z 288.01012, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C=2C=C(C(=CC=2(F))Cl)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True"
+290.03091	53820300	"Theoretical m/z 290.030262, Mass diff 0.001 (2.24 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True"
+291.03452	5961073
+292.02795	19981580
+293.03131	2331669
+302.03116	7990076	"Theoretical m/z 302.030237, Mass diff 0.001 (3.06 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True"
+303.03906	9509821	"Theoretical m/z 303.038062, Mass diff 0.001 (3.29 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False"
+304.04721	7238344
+305.03616	3531345	"Theoretical m/z 305.032295, Mass diff -0.004 (0 ppm), Formula C11H14Cl2F3O2"
+306.04404	2830982
+310.01971	97518968	"Theoretical m/z 310.020173, Mass diff 0 (0 ppm), Formula C15H11Cl2FNO"
+311.0231	13170702
+312.05963	172367152	"Theoretical m/z 312.060288, Mass diff 0 (0 ppm), Formula C15H13ClF2NO2"
+313.0632	23141854
+314.06525	2795640
+330.02597	86525896	"Theoretical m/z 330.025171, Mass diff 0.001 (2.42 ppm), SMILES O=CCCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C13H11ClF3N3O2-3H]+, Rule of HR True"
+331.02948	11676124
+332.02289	26262102
+333.0264	3721159
+340.09131	77820152	"Theoretical m/z 340.090356, Mass diff 0.001 (2.8 ppm), SMILES O=C(OCC)CCC=1C=CC(F)=C(C=1)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H16F3N3O3-3H]+, Rule of HR True"
+341.09482	12365507
+342.1069	2955619	"Theoretical m/z 342.106006, Mass diff 0.001 (2.61 ppm), SMILES O=C(OCC)CCC=1C=CC(F)=C(C=1)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H16F3N3O3-H]+, Rule of HR True"
+345.99649	7844934	"Theoretical m/z 345.99563, Mass diff 0.001 (2.49 ppm), SMILES O=CC(CC1=CC(=CC=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"
+348.03662	17396120	"Theoretical m/z 348.035724, Mass diff 0.001 (2.57 ppm), SMILES O=C(O)CCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C13H11ClF3N3O3-H]+, Rule of HR True"
+349.03992	2433583
+350.03354	4801747
+366.00275	3137490	"Theoretical m/z 366.00185, Mass diff 0.001 (2.46 ppm), SMILES O=CC(CC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C13H10Cl2F3N3O2-H]+, Rule of HR True"
+368	1942974
+375.06021	12855928
+376.06799	34141896	"Theoretical m/z 376.067035, Mass diff 0.001 (2.54 ppm), SMILES O=C(OCC)CCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H15ClF3N3O3-H]+, Rule of HR True"
+377.07153	9142426
+378.06482	10322802
+392.03836	2315317	"Theoretical m/z 392.037494, Mass diff 0.001 (2.21 ppm), SMILES O=C(OCC)C(CC1=CC(=CC=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C15H15Cl2F2N3O3-H]+, Rule of HR True"
+411.03686	7314684	"Theoretical m/z 411.035889, Mass diff 0.001 (2.36 ppm), SMILES O=C(OCC)C(CC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C15H14Cl2F3N3O3]+, Rule of HR False"
+413.03375	4684688
+
+NAME: Fenhexamid
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2416.6
+PRECURSORMZ: 301.06299
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H17Cl2NO2
+INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 47
+67.05418	315712	"Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
+69.06982	1262124	"Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
+78.04639	365633	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05419	204412	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+80.01305	309238	"Theoretical m/z 80.013639, Mass diff 0 (0 ppm), Formula C4H2NO"
+81.06986	479257	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08547	566239	"Theoretical m/z 83.085529, Mass diff 0 (0.71 ppm), SMILES C1CCCCC1, Annotation [C6H12-H]+, Rule of HR True"
+84.98392	190844	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.9632	132537	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
+95.0855	190292	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.10114	12747316	"Theoretical m/z 97.101177, Mass diff 0 (0.38 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
+98.10448	973926
+111.11678	283649	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+111.99484	169272	"Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
+113.00259	953304	"Theoretical m/z 113.00274, Mass diff 0 (0 ppm), Formula C8HO"
+114.01045	184618	"Theoretical m/z 114.011052, Mass diff 0 (0 ppm), Formula C5H5ClN"
+114.05494	196644	"Theoretical m/z 114.055503, Mass diff 0 (0 ppm), Formula C5H8NO2"
+114.06747	175104	"Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
+114.99965	383057
+115.05417	257880	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+131.08545	144666	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+140.99748	213133	"Theoretical m/z 140.997595, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(N)=C(C=1)Cl, Annotation [C6H6ClNO-2H]+, Rule of HR False"
+143.01329	156905	"Theoretical m/z 143.013245, Mass diff 0 (0.31 ppm), SMILES OC=1C=CC(N)=C(C=1)Cl, Annotation [C6H6ClNO]+, Rule of HR False"
+147.08028	133592	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+147.97139	486390	"Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N"
+149.02322	131728
+149.96851	347678
+175.9664	820653	"Theoretical m/z 175.966449, Mass diff 0 (0.28 ppm), SMILES OC=1C=CC(N)=C(C=1Cl)Cl, Annotation [C6H5Cl2NO-H]+, Rule of HR True"
+176.9742	9400059	"Theoretical m/z 176.974274, Mass diff 0 (0.42 ppm), SMILES OC=1C=CC(N)=C(C=1Cl)Cl, Annotation [C6H5Cl2NO]+, Rule of HR False"
+177.97751	1200199
+178.97119	6204536	"Theoretical m/z 178.968853, Mass diff -0.003 (0 ppm), Formula C12Cl"
+179.97453	464452
+180.96822	983550
+202.95342	140610
+210.03159	138444	"Theoretical m/z 210.03164, Mass diff 0 (0.24 ppm), SMILES O=C(NC=1C=CC(O)=CC=1Cl)C(C)C, Annotation [C10H12ClNO2-3H]+, Rule of HR True"
+246.00815	240787	"Theoretical m/z 246.008304, Mass diff 0 (0.63 ppm), SMILES O=C(NC=1C=CC(O)=C(C=1Cl)Cl)C(C)C, Annotation [C10H11Cl2NO2-H]+, Rule of HR True"
+248.00539	215701	"Theoretical m/z 248.00338, Mass diff -0.003 (0 ppm), Formula C13H8Cl2N"
+265.08597	156099
+266.09409	5561026	"Theoretical m/z 266.094226, Mass diff 0 (0.51 ppm), SMILES O=C(NC=1C=CC(O)=CC=1Cl)C2(C)(CCCCC2), Annotation [C14H18ClNO2-H]+, Rule of HR True"
+267.09729	854587
+268.09103	1699304
+269.09451	212357
+301.06299	2102136	"Theoretical m/z 301.063081, Mass diff 0 (0.3 ppm), SMILES O=C(NC=1C=CC(O)=C(C=1Cl)Cl)C2(C)(CCCCC2), Annotation [C14H17Cl2NO2]+, Rule of HR False"
+302.06625	296305
+303.05997	1279968
+305.0571	217502
+337.25253	208277
+
+NAME: Flutolanil
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2130
+PRECURSORMZ: 323.11285
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H16F3NO2
+INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 12
+95.02916	5222054	"Theoretical m/z 95.029703, Mass diff 0 (0 ppm), Formula C6H4F"
+125.01975	11195419	"Theoretical m/z 125.019739, Mass diff 0 (0.09 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-3H]+, Rule of HR True"
+126.02751	4393175
+145.02596	124939176	"Theoretical m/z 145.025959, Mass diff 0 (0.01 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-H]+, Rule of HR True"
+146.02924	8807805
+173.02095	416693760	"Theoretical m/z 173.020877, Mass diff 0 (0.42 ppm), SMILES O=CC1=CC=CC=C1C(F)(F)F, Annotation [C8H5F3O-H]+, Rule of HR True"
+174.02414	35173332
+261.05972	4891064
+281.06586	119870648
+282.06924	17782550
+323.11285	45159680	"Theoretical m/z 323.112763, Mass diff 0 (0.27 ppm), SMILES O=C(NC=1C=CC=C(OC(C)C)C=1)C2=CC=CC=C2C(F)(F)F, Annotation [C17H16F3NO2]+, Rule of HR False"
+324.11627	7379946
+
+NAME: Furalaxyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2065
+PRECURSORMZ: 301.13083
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO4
+INCHIKEY: CIEXPHRYOLIQQD-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 41
+67.0178	1723325	"Theoretical m/z 67.017841, Mass diff 0 (0.61 ppm), SMILES O1C=CC=C1, Annotation [C4H4O-H]+, Rule of HR True"
+77.03854	5660114	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05421	4654814	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+91.05422	3324884	"Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+94.0288	2139984	"Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
+95.01271	165888592	"Theoretical m/z 95.01276, Mass diff 0 (0.52 ppm), SMILES O=CC=1OC=CC=1, Annotation [C5H4O2-H]+, Rule of HR True"
+95.04908	4034548	"Theoretical m/z 95.049141, Mass diff 0 (-0.64 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+96.01599	9070351
+103.05417	4310052	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06986	4528006	"Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+115.05416	1748943	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.05722	8846179	"Theoretical m/z 117.057301, Mass diff 0 (0.69 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
+118.065	1805347	"Theoretical m/z 118.065126, Mass diff 0 (1.07 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+120.0807	2435683	"Theoretical m/z 120.080776, Mass diff 0 (0.63 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
+122.05994	1934632	"Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
+128.06195	1886376	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+130.06508	4032748	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.07289	8212096	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+132.08067	12532967	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+146.09633	23110126	"Theoretical m/z 146.096429, Mass diff 0 (0.68 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
+147.09969	2591270
+152.0705	36897056	"Theoretical m/z 152.071154, Mass diff 0 (0 ppm), Formula C8H10NO2"
+153.07381	3222850
+180.06541	3339126	"Theoretical m/z 180.065515, Mass diff 0 (0.58 ppm), SMILES O=C(OC)C(NC(=O)C=CC=C)C, Annotation [C9H13NO3-3H]+, Rule of HR True"
+186.09129	3785484	"Theoretical m/z 186.091333, Mass diff 0 (0.23 ppm), SMILES O=C(C=CC)NC1=C(C=CC=C1C)C, Annotation [C12H15NO-3H]+, Rule of HR True"
+198.09126	2829065	"Theoretical m/z 198.091338, Mass diff 0 (0.39 ppm), SMILES O=C(C=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C13H17NO-5H]+, Rule of HR True"
+206.11754	6172222	"Theoretical m/z 206.117557, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True"
+214.08615	8130932	"Theoretical m/z 214.086261, Mass diff 0 (0.52 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C=2OC=CC=2, Annotation [C13H13NO2-H]+, Rule of HR True"
+215.09428	1803418
+224.1069	6064689	"Theoretical m/z 224.106994, Mass diff 0 (0.42 ppm), SMILES O=C(C=CC=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C15H19NO-5H]+, Rule of HR True"
+225.11479	17137668	"Theoretical m/z 225.114819, Mass diff 0 (0.13 ppm), SMILES O=C(C=CC=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C15H19NO-4H]+, Rule of HR False"
+226.11801	3498700
+240.10178	1803909	"Theoretical m/z 240.101913, Mass diff 0 (0.55 ppm), SMILES O=CC(N(C(=O)C=CC)C1=C(C=CC=C1C)C)C, Annotation [C15H19NO2-5H]+, Rule of HR True"
+241.10977	3925816
+242.11732	84687088	"Theoretical m/z 242.117557, Mass diff 0 (0.98 ppm), SMILES O=C(C=1OC=CC=1)N(C2=C(C=CC=C2C)C)CC, Annotation [C15H17NO2-H]+, Rule of HR True"
+243.1208	13735895
+269.10446	15409011
+270.10803	2256730
+272.12784	2147333	"Theoretical m/z 272.128126, Mass diff 0 (1.05 ppm), SMILES O=CC(N(C(=O)C=1OC=CC=1)C2=C(C=CC=C2C)C)C, Annotation [C16H17NO3+H]+, Rule of HR True"
+283.12021	5795785
+301.13083	3445092	"Theoretical m/z 301.13086, Mass diff 0 (0.1 ppm), SMILES O=C(OC)C(N(C(=O)C=1OC=CC=1)C=2C(=CC=CC=2C)C)C, Annotation [C17H19NO4]+, Rule of HR False"
+
+NAME: Kresoxim-methyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2211.3
+PRECURSORMZ: 283.116
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H19NO4
+INCHIKEY: ZOTBXTZVPHCKPN-HTXNQAPBSA-N
+INCHI: 
+SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 29
+77.03858	12785022	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04642	3571898	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05424	6095619	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+89.03858	39026684	"Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04644	10320717	"Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05424	19713578	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05759	2260997
+103.05422	4084599	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06203	3519607	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06992	7965302	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04916	6797017	"Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.04175	7662310	"Theoretical m/z 115.042199, Mass diff 0 (0 ppm), Formula C8H5N"
+116.04947	197376816	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.05718	36808380	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+118.06502	21245882	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.04909	6188069	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+130.06519	29361994	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.07294	95346096	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+132.08067	57074132	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08402	5461275
+143.03659	4490311	"Theoretical m/z 143.037114, Mass diff 0 (0 ppm), Formula C9H5NO"
+146.06	15214867	"Theoretical m/z 146.060037, Mass diff 0 (0.25 ppm), SMILES N(OC)=CC1=CC=CC=C1C, Annotation [C9H11NO-3H]+, Rule of HR True"
+162.09134	7388268	"Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
+175.06282	3245104	"Theoretical m/z 175.062781, Mass diff 0 (0.22 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1C, Annotation [C10H11NO2-2H]+, Rule of HR False"
+194.0965	2935367	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
+206.08124	54662560	"Theoretical m/z 206.081165, Mass diff 0 (0.36 ppm), SMILES O=C(OC)C(=NOC)C1=CC=CC=C1C, Annotation [C11H13NO3-H]+, Rule of HR True"
+207.08458	6008660
+222.09142	2183536	"Theoretical m/z 222.091333, Mass diff 0 (0.39 ppm), SMILES N=CC1=CC=CC=C1COC2=CC=CC=C2C, Annotation [C15H15NO-3H]+, Rule of HR True"
+282.11252	9046595	"Theoretical m/z 282.112476, Mass diff 0 (0.16 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1COC2=CC=CC=C2C, Annotation [C17H17NO3-H]+, Rule of HR True"
+
+NAME: Mepanipyrim
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2096.6
+PRECURSORMZ: 223.10979
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13N3
+INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 12
+77.03848	5661710	"Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+91.04155	6049828	"Theoretical m/z 91.041647, Mass diff 0 (1.07 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+110.54695	6425300
+181.07573	7246277	"Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
+206.07114	8287378	"Theoretical m/z 206.071822, Mass diff 0 (0 ppm), Formula C13H8N3"
+207.07892	50273088
+208.08672	15847723	"Theoretical m/z 208.086918, Mass diff 0 (0.95 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC2=CC=CC=C2, Annotation [C13H11N3-H]+, Rule of HR True"
+220.08693	22629468	"Theoretical m/z 220.087472, Mass diff 0 (0 ppm), Formula C14H10N3"
+221.09474	75833680
+222.10222	539633280	"Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3"
+223.10979	114378392
+224.11314	15935592
+
+NAME: Mepronil
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2296.4
+PRECURSORMZ: 269.14062
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO2
+INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+89.03848	7540917	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04636	5762414	"Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05412	137469840	"Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05744	10381746
+118.06501	4543004	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.049	351015808	"Theoretical m/z 119.049144, Mass diff 0 (1.21 ppm), SMILES O=CC1=CC=CC=C1C, Annotation [C8H8O-H]+, Rule of HR True"
+120.05224	24896342
+209.08339	6233174
+210.06729	83580528	"Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2"
+211.0706	10648527
+227.09376	41167596
+228.097	5025446
+269.14062	70439304	"Theoretical m/z 269.141022, Mass diff 0 (1.5 ppm), SMILES O=C(NC=1C=CC=C(OC(C)C)C=1)C2=CC=CC=C2C, Annotation [C17H19NO2]+, Rule of HR False"
+270.14395	12407774
+
+NAME: Metalaxyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1906.8
+PRECURSORMZ: 279.14627
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H21NO4
+INCHIKEY: ZQEIXNIJLIKNTD-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 97
+67.05415	771076	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+68.04942	398100	"Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N"
+69.06979	2245802	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07765	1773012	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.08546	6356936	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+72.08068	8960786	"Theoretical m/z 72.080772, Mass diff 0 (-1.28 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
+77.03848	4372800	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04635	417013	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05415	4274044	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+80.05747	437720
+81.06982	883297	"Theoretical m/z 81.069878, Mass diff 0 (-0.71 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07764	611856	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+83.08543	1503266	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.0807	2853819	"Theoretical m/z 84.080772, Mass diff 0 (-0.86 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True"
+85.1011	7951124	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+86.10442	1265098
+89.0385	498041	"Theoretical m/z 89.038575, Mass diff 0 (0.85 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05416	4054940	"Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.06197	421377	"Theoretical m/z 92.062051, Mass diff 0 (0.88 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False"
+93.06981	624388	"Theoretical m/z 93.069876, Mass diff 0 (0.71 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True"
+95.08547	780305	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+98.05998	5638992	"Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
+99.11678	2043685	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
+102.04627	439098	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05412	3446106	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.0619	932192	"Theoretical m/z 104.062048, Mass diff 0 (1.43 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
+105.06979	5336214	"Theoretical m/z 105.069873, Mass diff 0 (0.79 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+106.0731	860614
+111.11669	992654	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+112.1245	495493
+113.13229	1136011	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
+114.09128	792773	"Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
+115.0541	1175477	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04933	940675	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.05716	7841214	"Theoretical m/z 117.057301, Mass diff 0 (1.2 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
+118.06493	3353342	"Theoretical m/z 118.065126, Mass diff 0 (1.66 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+119.08542	3184780	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.08065	3610418	"Theoretical m/z 120.080776, Mass diff 0 (1.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
+121.10103	4544804	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+124.11198	738170	"Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
+125.13235	444195	"Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17"
+126.12759	3086190	"Theoretical m/z 126.128275, Mass diff 0 (0 ppm), Formula C8H16N"
+127.148	1515936	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
+128.06186	1250718	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.0697	646195	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.08615	13139966	"Theoretical m/z 130.086804, Mass diff 0 (0 ppm), Formula C6H12NO2"
+131.07282	7020460	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+132.08061	20600808	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08394	3044672
+134.09622	605022	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+141.16367	419499	"Theoretical m/z 141.164326, Mass diff 0 (0 ppm), Formula C10H21"
+142.12256	507612	"Theoretical m/z 142.123189, Mass diff 0 (0 ppm), Formula C8H16NO"
+144.08063	2151072	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+144.13818	5670412	"Theoretical m/z 144.138839, Mass diff 0 (0 ppm), Formula C8H18NO"
+145.08844	3157530	"Theoretical m/z 145.088604, Mass diff 0 (1.13 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False"
+145.1414	486315
+146.09624	19562730	"Theoretical m/z 146.096429, Mass diff 0 (1.3 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
+147.104	3126748	"Theoretical m/z 147.104254, Mass diff 0 (1.73 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False"
+148.11185	7596170	"Theoretical m/z 148.112079, Mass diff 0 (1.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
+149.09595	2053932	"Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O"
+153.12717	696551	"Theoretical m/z 153.12794, Mass diff 0 (0 ppm), Formula C10H17O"
+156.0806	593934	"Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
+158.08102	1609695	"Theoretical m/z 158.081718, Mass diff 0 (0 ppm), Formula C7H12NO3"
+160.11191	33781196	"Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
+161.11525	3387638
+162.12752	10841698	"Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
+163.09897	3116548	"Theoretical m/z 163.099168, Mass diff 0 (1.21 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False"
+172.11186	1399410	"Theoretical m/z 172.112624, Mass diff 0 (0 ppm), Formula C12H14N"
+173.11975	823108	"Theoretical m/z 173.117769, Mass diff -0.003 (0 ppm), Formula C9H17O3"
+174.09122	8416312	"Theoretical m/z 174.091333, Mass diff 0 (0.65 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
+175.0946	1173255
+181.08557	412678	"Theoretical m/z 181.086469, Mass diff 0 (0 ppm), Formula C10H13O3"
+189.0908	379140	"Theoretical m/z 189.091555, Mass diff 0 (0 ppm), Formula C12H13O2"
+189.11456	427644	"Theoretical m/z 189.114813, Mass diff 0 (1.34 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO-2H]+, Rule of HR False"
+190.12242	16487611	"Theoretical m/z 190.122638, Mass diff 0 (1.15 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO-H]+, Rule of HR True"
+191.1257	2065948
+192.13803	13798303	"Theoretical m/z 192.138288, Mass diff 0 (1.34 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True"
+193.1414	2063304
+195.11705	890718	"Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
+198.14867	410275	"Theoretical m/z 198.149404, Mass diff 0 (0 ppm), Formula C11H20NO2"
+202.08604	7526020	"Theoretical m/z 202.086252, Mass diff 0 (1.05 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True"
+203.08934	849353
+204.10204	428773	"Theoretical m/z 204.101907, Mass diff 0 (0.65 ppm), SMILES O=C(N(C1=CC=CC=C1C)CC)COC, Annotation [C12H17NO2-3H]+, Rule of HR True"
+206.11742	25900726	"Theoretical m/z 206.117557, Mass diff 0 (0.67 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True"
+207.12065	1845016
+217.10959	1271715	"Theoretical m/z 217.109732, Mass diff 0 (0.65 ppm), SMILES O=CC(N(C(=O)C)C1=C(C=CC=C1C)C)C, Annotation [C13H17NO2-2H]+, Rule of HR False"
+220.13304	10908959	"Theoretical m/z 220.133213, Mass diff 0 (0.78 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"
+231.12523	1057054
+232.12851	511815
+234.11226	8446854	"Theoretical m/z 234.112476, Mass diff 0 (0.92 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True"
+235.11552	1353586
+247.11998	1411319
+249.13573	2827348
+266.211	350558
+268.22681	587317
+277.17957	943727
+279.14627	920666	"Theoretical m/z 279.146516, Mass diff 0 (0.88 ppm), SMILES O=C(OC)C(N(C(=O)COC)C=1C(=CC=CC=1C)C)C, Annotation [C15H21NO4]+, Rule of HR False"
+
+NAME: Myclobutanil
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2197.7
+PRECURSORMZ: 288.11359
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17ClN4
+INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 70
+67.05419	896719	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+75.02291	1496786	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03853	1199480	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+82.03995	7425222	"Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+83.04775	2551516
+89.03854	1458188	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+99.02285	666513	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+101.03854	1466477	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+102.04636	3579008	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05416	706009	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+113.03848	679938	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+114.03379	2628585	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
+115.05418	4653828	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06197	1639095	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06979	896293	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+122.99952	2473776	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.0152	17011812	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+126.01853	1658755
+127.01221	6991392
+128.04938	10842621	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+129.06972	4488846	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07759	670450
+136.00742	1260442
+137.0152	10490652	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.01851	1556720
+139.01221	3999783
+140.04936	2353825	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.05716	1052932	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+141.06975	1604814	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07767	1093221
+143.08548	4351266	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.09331	3838116	"Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
+149.01529	1210166	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.01045	32701960	"Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True"
+151.03084	5259864	"Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
+152.03859	30460868
+153.04193	3772260
+154.03566	6962086
+155.06024	1359284	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+163.01825	8436625
+164.026	9636127	"Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True"
+165.01537	3981659
+165.02953	1337405
+166.02313	3174668
+167.07288	728301
+170.09631	1366988	"Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True"
+171.10411	3145556
+176.03871	3654913
+177.03401	1250622
+178.04178	3141150	"Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"
+179.02441	64768152
+179.06207	19659202	"Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True"
+180.0277	7309216
+181.02135	21176028
+181.05907	6404916
+182.02467	2366087
+182.06247	814643
+184.11198	2804486	"Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True"
+191.04959	689840
+192.03215	852731	"Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True"
+206.07307	7049906	"Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True"
+207.07628	809241
+208.06995	2040189
+218.04797	708456	"Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True"
+219.08092	2120840
+220.08389	665818
+245.05876	13485711	"Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True"
+246.06206	1734494
+247.05577	4295750
+288.11359	1245660	"Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"
+
+NAME: Oxadixyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2295.7
+PRECURSORMZ: 278.12595
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H18N2O4
+INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 53
+69.06982	351653	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+77.03852	4395674	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04638	1645440	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05419	2422068	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+89.03854	1823832	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04642	1289737	"Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05418	14251144	"Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.0575	2244859
+93.06982	1761888	"Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True"
+102.04633	1016028	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05415	4273132	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.062	1304268	"Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
+105.06986	10250152	"Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+106.07317	2086755
+111.04408	445252	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+115.05416	1310980	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06985	3663466	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.0651	7673890	"Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+120.05232	11488664
+128.06192	483083	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.0697	681267	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.06508	2327286	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.07288	4059158	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+132.08066	32581854	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08403	5657732
+134.09628	2352150	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+135.08022	392767	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+145.07588	2189940	"Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True"
+146.05986	1978777	"Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True"
+147.06786	936646	"Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False"
+148.07556	600683	"Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True"
+159.09158	750467	"Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True"
+160.07562	474930	"Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
+161.10715	505403	"Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True"
+162.05467	443254	"Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
+163.09906	9484442	"Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False"
+164.10254	2538291
+165.06981	371812	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.06506	332760	"Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3"
+167.07286	821481	"Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3"
+168.08078	660283	"Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
+180.08075	414341	"Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.08859	1479163	"Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3"
+182.07265	1471012	"Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
+184.07555	357407	"Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO"
+192.10182	375980	"Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True"
+206.10471	492709
+209.01163	349743
+210.06743	354992	"Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2"
+211.07071	2587974	"Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4"
+228.09721	797010
+233.09195	6278266	"Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True"
+278.12595	393616	"Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"
+
+NAME: Picoxystrobin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2105.4
+PRECURSORMZ: 367.1023
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H16F3NO4
+INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N
+INCHI: 
+SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 61
+75.02293	2328129	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+76.03074	1954791	"Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03854	8824547	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04638	1738751	"Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+89.03854	6480594	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04641	3818367	"Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05421	10647436	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+93.02094	1731268
+102.04636	15287196	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05417	35887928	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.05753	4204220
+105.06986	1991948	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+114.04632	2434117
+115.05418	42630112	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.05752	7919551
+117.06979	30539000	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.0412	9786528	"Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
+119.0491	3110811	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+126.0149	2903567	"Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True"
+127.02271	3746808	"Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False"
+128.06195	5983250	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.03339	18719600	"Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O"
+130.04129	8340270	"Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False"
+131.04907	26983126	"Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True"
+132.05238	3784774
+133.06468	2632403	"Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True"
+135.02893	2636268
+143.04915	2207225	"Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
+144.02556	2735227	"Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True"
+145.06473	159753008	"Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
+146.06805	21593294
+146.07242	40491364	"Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False"
+147.02885	3221252	"Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False"
+147.07585	5120249
+147.08023	8429315	"Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True"
+157.02832	9271239	"Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2"
+158.03619	2903189	"Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False"
+161.05965	10743549	"Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True"
+172.0518	20046408
+173.05965	37334512	"Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True"
+174.063	5367039
+177.09091	3116538	"Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True"
+189.05454	24535516	"Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True"
+190.05778	3239694
+204.07812	28421564	"Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False"
+205.08597	7240550	"Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True"
+234.05487	5081226	"Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2"
+247.06032	2987748	"Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3"
+248.06845	2100836
+256.05676	4694080	"Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO"
+266.08096	2706251	"Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True"
+275.05502	8534991	"Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False"
+276.06357	5683552
+292.05771	3766784	"Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True"
+303.05005	65795372	"Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False"
+304.05344	10952092
+306.07373	1680585	"Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True"
+316.07794	1735931	"Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True"
+320.0527	3215687	"Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"
+335.07614	78578832
+336.07941	13873252
+
+NAME: Piperonyl butoxide
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2431.9
+PRECURSORMZ: 338.20828
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H30O5
+INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 37
+77.0385	8634896	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05417	4426060	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+89.05964	11234726	"Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True"
+91.05417	25703498	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06982	3703829	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+103.05413	8160772	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06981	4193728	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04906	6274033	"Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05411	6119153	"Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
+117.06977	20361802	"Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
+118.07756	34006672
+119.08542	42684624	"Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True"
+120.08876	4007436
+129.06972	5998646	"Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True"
+131.04904	38356528	"Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True"
+132.05238	4272917
+133.06465	4619666	"Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True"
+135.04388	18947700	"Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True"
+135.08026	4536418	"Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True"
+136.05176	4704696	"Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False"
+145.0647	29094114	"Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True"
+146.07248	32331390	"Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False"
+147.08028	37996860	"Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True"
+148.05167	8523160	"Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False"
+149.05957	69723600	"Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True"
+150.0629	6700390
+161.05957	43727944	"Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True"
+162.06734	8726489	"Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False"
+163.03882	10274819	"Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True"
+164.08301	3430856	"Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False"
+165.09085	3876032	"Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True"
+175.07539	27978174	"Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True"
+176.08305	328996704	"Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False"
+177.09068	92861648	"Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True"
+178.09392	10456736
+191.07005	7864348	"Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True"
+193.0858	17605496	"Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"
+
+NAME: Prometon
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1691.2
+PRECURSORMZ: 225.15822
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)NC1=NC(=NC(=N1)OC)NC(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 47
+68.02428	2751624	"Theoretical m/z 68.024872, Mass diff 0 (0 ppm), Formula C2H2N3"
+69.04466	3023601	"Theoretical m/z 69.044725, Mass diff 0 (0.94 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
+69.06982	3461157	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07766	1132808	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+82.03992	976039	"Theoretical m/z 82.039969, Mass diff 0 (0.6 ppm), SMILES N=C(N)NCC, Annotation [C3H9N3-5H]+, Rule of HR True"
+83.0603	5070169	"Theoretical m/z 83.060373, Mass diff 0 (0.88 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
+84.04434	2236411	"Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO"
+84.09331	1905358	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+86.0348	1494627	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+94.03992	2474922
+95.02392	1317086	"Theoretical m/z 95.024538, Mass diff 0 (0 ppm), Formula C4H3N2O"
+95.08546	1031009	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.10114	760159	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+97.55541	4614178
+98.07116	1062604
+99.06643	1358655	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05044	5048070	"Theoretical m/z 100.050541, Mass diff 0 (1.01 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
+101.07087	1970438	"Theoretical m/z 101.071488, Mass diff 0 (0 ppm), Formula C4H9N2O"
+109.03963	1267097	"Theoretical m/z 109.040188, Mass diff 0 (0 ppm), Formula C5H5N2O"
+110.07121	6065328	"Theoretical m/z 110.071275, Mass diff 0 (0.59 ppm), SMILES N=C(N=C)NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
+111.05386	10663729
+112.05042	14114718	"Theoretical m/z 112.050535, Mass diff 0 (1.03 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True"
+113.05373	766483
+125.04566	2500833	"Theoretical m/z 125.045787, Mass diff 0 (1.02 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True"
+126.06604	7498278	"Theoretical m/z 126.066186, Mass diff 0 (1.16 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
+127.06126	1491442	"Theoretical m/z 127.061438, Mass diff 0 (1.4 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O+H]+, Rule of HR True"
+136.05043	4338152	"Theoretical m/z 136.051087, Mass diff 0 (0 ppm), Formula C6H6N3O"
+140.05655	3208977	"Theoretical m/z 140.05669, Mass diff 0 (1 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True"
+141.06436	12512639
+142.07219	993906	"Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True"
+153.07695	10450584	"Theoretical m/z 153.077091, Mass diff 0 (0.92 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True"
+154.07194	1025389
+155.08	5296018
+166.07234	1408358	"Theoretical m/z 166.072336, Mass diff 0 (0.03 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-3H]+, Rule of HR True"
+168.08786	73700896	"Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True"
+169.10817	11117154	"Theoretical m/z 169.108381, Mass diff 0 (1.25 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O+H]+, Rule of HR True"
+180.08786	3734828	"Theoretical m/z 180.088535, Mass diff 0 (0 ppm), Formula C7H10N5O"
+182.10362	5242794	"Theoretical m/z 182.103641, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True"
+183.11137	45775268
+184.11462	4015244
+194.10358	1547560	"Theoretical m/z 194.103631, Mass diff 0 (0.26 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True"
+208.11917	1591794	"Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O"
+210.13475	60775824	"Theoretical m/z 210.134937, Mass diff 0 (0.89 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"
+211.13792	7628588
+224.15044	6317938	"Theoretical m/z 224.151135, Mass diff 0 (0 ppm), Formula C10H18N5O"
+225.15822	34927512	"Theoretical m/z 225.158417, Mass diff 0 (0.88 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)NC(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"
+226.16138	4281480
+
+NAME: Pyracarbolid
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2019.9
+PRECURSORMZ: 217.10979
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H15NO2
+INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(CCCO1)C(=O)NC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 10
+77.03856	3917021	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05422	8946827	"Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+83.04912	9052159	"Theoretical m/z 83.049144, Mass diff 0 (0.29 ppm), SMILES O1C=CCCC1, Annotation [C5H8O-H]+, Rule of HR True"
+97.02841	32641360	"Theoretical m/z 97.028406, Mass diff 0 (0.05 ppm), SMILES O=CC=C(OC)C, Annotation [C5H8O2-3H]+, Rule of HR True"
+97.0648	4010509	"Theoretical m/z 97.064789, Mass diff 0 (0.12 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+107.04912	23107798	"Theoretical m/z 107.049141, Mass diff 0 (-0.2 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+125.05966	209932592	"Theoretical m/z 125.059703, Mass diff 0 (0.35 ppm), SMILES O=CC1=C(OCCC1)C, Annotation [C7H10O2-H]+, Rule of HR True"
+126.06287	15527146
+200.08316	4349250
+217.10979	13746689	"Theoretical m/z 217.109727, Mass diff 0 (0.29 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCC2)C, Annotation [C13H15NO2]+, Rule of HR False"
+
+NAME: Pyrimethanil
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1769.7
+PRECURSORMZ: 199.10992
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13N3
+INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 13
+77.03851	6917426	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+91.04161	7067286	"Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+92.04941	4758966	"Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
+118.05241	4881936	"Theoretical m/z 118.05255, Mass diff 0 (1.18 ppm), SMILES N=CNC1=CC=CC=C1, Annotation [C7H8N2-2H]+, Rule of HR False"
+156.06802	5442062	"Theoretical m/z 156.068203, Mass diff 0 (1.17 ppm), SMILES N(=CNC1=CC=CC=C1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
+157.07593	6352328	"Theoretical m/z 157.076028, Mass diff 0 (0.63 ppm), SMILES N(=CNC1=CC=CC=C1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
+182.07121	4998301	"Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
+183.07904	18841738
+184.0869	7320156	"Theoretical m/z 184.086918, Mass diff 0 (0.1 ppm), SMILES N=1C=CC(=NC=1NC2=CC=CC=C2)C, Annotation [C11H11N3-H]+, Rule of HR True"
+197.09485	12245212
+198.10246	463726176	"Theoretical m/z 198.103122, Mass diff 0 (0 ppm), Formula C12H12N3"
+199.10992	118485328	"Theoretical m/z 199.110398, Mass diff 0 (2.4 ppm), SMILES N=1C(=NC(=CC=1C)C)NC2=CC=CC=C2, Annotation [C12H13N3]+, Rule of HR False"
+200.11342	13797146
+
+NAME: Pyriproxyfen
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2557.7
+PRECURSORMZ: 227.10194
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H19NO3
+INCHIKEY: NHDHVHZZCFYRSB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+77.03853	12218802	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.03381	30040410	"Theoretical m/z 78.033825, Mass diff 0 (0.19 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-H]+, Rule of HR True"
+91.05421	4334393	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+96.04433	71901920	"Theoretical m/z 96.044393, Mass diff 0 (0.66 ppm), SMILES OC=1N=CC=CC=1, Annotation [C5H5NO+H]+, Rule of HR True"
+97.04771	3934567
+97.10114	4101759	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+108.04433	8009188	"Theoretical m/z 108.044391, Mass diff 0 (0.57 ppm), SMILES N1=CC=CC=C1OC, Annotation [C6H7NO-H]+, Rule of HR True"
+115.05418	13444807	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+118.065	3962260	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+128.06197	10594038	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06976	17224908	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+136.07562	390083008	"Theoretical m/z 136.075687, Mass diff 0 (0.49 ppm), SMILES N1=CC=CC=C1OC(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
+137.07886	35430156
+141.06972	4588901	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+157.06473	6020804	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
+158.07248	5055606
+185.05966	11054870	"Theoretical m/z 185.059711, Mass diff 0 (0.28 ppm), SMILES OC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C12H10O2-H]+, Rule of HR True"
+186.06741	15058622
+197.09601	9038012	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
+226.09866	33798860	"Theoretical m/z 226.098837, Mass diff 0 (0.78 ppm), SMILES O(C1=CC=CC=C1)C2=CC=C(OCCC)C=C2, Annotation [C15H16O2-2H]+, Rule of HR False"
+227.10194	5443980
+
+NAME: Quinoxyfen
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2403.2
+PRECURSORMZ: 306.99536
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H8Cl2FNO
+INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 43
+71.08535	3690320
+75.02278	3871532	"Theoretical m/z 75.022928, Mass diff 0 (1.97 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+83.04893	7475662	"Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O"
+83.08531	9634577
+84.09316	5193550
+90.52194	4003744
+98.01487	11763705
+99.02267	8747314	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+108.98373	3732242	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+112.04707	9610601
+114.03354	4868726	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
+119.08525	16197961
+124.01791	5321805	"Theoretical m/z 124.018724, Mass diff 0 (0 ppm), Formula C9H2N"
+130.0576	18882054
+132.98357	16983532	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.99133	4908878
+134.98061	6085901
+136.01297	4568482
+147.06477	9921253
+161.00224	23929276	"Theoretical m/z 161.002676, Mass diff 0 (2.71 ppm), SMILES N=1C=CC=C2C=1C=CC=C2Cl, Annotation [C9H6ClN-2H]+, Rule of HR False"
+162.99937	7232312	"Theoretical m/z 162.998403, Mass diff -0.002 (0 ppm), Formula C12F"
+168.96019	7129829	"Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2"
+170.95718	5383302
+181.04431	8330200	"Theoretical m/z 181.045353, Mass diff 0 (0 ppm), Formula C13H6F"
+182.05223	5141030
+195.97105	6089922	"Theoretical m/z 195.971531, Mass diff 0 (2.45 ppm), SMILES N=1C=CC=C2C=1C=C(C=C2Cl)Cl, Annotation [C9H5Cl2N-H]+, Rule of HR True"
+197.96817	3776264
+208.05524	20631402	"Theoretical m/z 208.056252, Mass diff 0 (0 ppm), Formula C14H7FN"
+209.06306	8008645
+236.0501	8847499	"Theoretical m/z 236.050622, Mass diff 0.001 (2.21 ppm), SMILES FC3=CC=C(OC=2C=CN=C1C=CC=CC1=2)C=C3, Annotation [C15H10FNO-3H]+, Rule of HR True"
+237.0578	349800608
+238.06108	55286884
+239.06459	3858008
+271.01874	38827492
+272.02661	143817152	"Theoretical m/z 272.027301, Mass diff 0.001 (2.54 ppm), SMILES FC3=CC=C(OC=2C=CN=C1C=CC=C(C1=2)Cl)C=C3, Annotation [C15H9ClFNO-H]+, Rule of HR True"
+273.02982	34825972
+274.02362	45996124
+275.02686	7083212
+306.99536	52685308	"Theoretical m/z 306.996156, Mass diff 0.001 (2.59 ppm), SMILES FC=3C=CC(OC=2C=CN=C1C=C(C=C(C1=2)Cl)Cl)=CC=3, Annotation [C15H8Cl2FNO]+, Rule of HR False"
+307.99881	9384550
+308.99237	33495866
+309.99588	4949194
+310.9892	4556004
+
+NAME: Triadimefon
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1987.9
+PRECURSORMZ: 293.09201
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H16ClN3O2
+INCHIKEY: WURBVZBTWMNKQT-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 51
+69.0698	1111708	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.03993	3578126	"Theoretical m/z 70.039976, Mass diff 0 (0.66 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
+72.98389	2018372	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+75.02289	4509864	"Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+82.03992	4331602	"Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+85.0647	1211007	"Theoretical m/z 85.064792, Mass diff 0 (1.08 ppm), SMILES O=CC(C)(C)C, Annotation [C5H10O-H]+, Rule of HR True"
+85.10111	1192896	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+90.03378	893639	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
+98.9995	10137261	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+100.00732	2389553
+100.9966	3175428
+102.0044	813722
+110.0348	9071550	"Theoretical m/z 110.034885, Mass diff 0 (0.77 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True"
+110.99942	4061353	"Theoretical m/z 110.999607, Mass diff 0 (1.68 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+112.99646	1324681
+118.05241	892837	"Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
+125.01516	2088936	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+126.01041	3333168	"Theoretical m/z 126.011052, Mass diff 0 (0 ppm), Formula C6H5ClN"
+126.99438	14433380	"Theoretical m/z 126.994526, Mass diff 0 (1.15 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
+128.00217	21751192	"Theoretical m/z 128.002351, Mass diff 0 (1.41 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False"
+128.99136	6179512
+129.00554	1921449
+129.99927	6730274
+131.08539	647877	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+138.01036	1247783	"Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
+138.99438	6660464	"Theoretical m/z 138.994516, Mass diff 0 (0.98 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00558	3023264	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+140.00693	790928
+140.99138	2428412
+144.05545	785409	"Theoretical m/z 144.056172, Mass diff 0 (0 ppm), Formula C8H6N3"
+153.02124	2952232	"Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
+154.00525	2240945	"Theoretical m/z 154.005426, Mass diff 0 (1.14 ppm), SMILES O(C1=CC=C(C=C1)Cl)CN, Annotation [C7H8ClNO-3H]+, Rule of HR True"
+154.09735	1305613	"Theoretical m/z 154.097486, Mass diff 0 (0.89 ppm), SMILES O=C(CN1N=CN=C1)C(C)C, Annotation [C7H11N3O+H]+, Rule of HR True"
+155.01819	1224395
+156.00227	835126	"Theoretical m/z 156, Mass diff -0.003 (0 ppm), Formula C13"
+166.00534	1217571	"Theoretical m/z 166.005416, Mass diff 0 (0.46 ppm), SMILES O(C1=CC=C(C=C1)Cl)CNC, Annotation [C8H10ClNO-5H]+, Rule of HR True"
+172.05035	4324536	"Theoretical m/z 172.050531, Mass diff 0 (1.05 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-3H]+, Rule of HR True"
+173.0583	1008394	"Theoretical m/z 173.058356, Mass diff 0 (0.32 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-2H]+, Rule of HR False"
+174.06609	1254813	"Theoretical m/z 174.066181, Mass diff 0 (0.52 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-H]+, Rule of HR True"
+180.03217	12462942	"Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
+181.01613	26446568	"Theoretical m/z 181.016321, Mass diff 0 (1.05 ppm), SMILES N=CNCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
+182.02908	6648468
+183.01324	8108028
+184.01648	818744
+208.02708	64727580	"Theoretical m/z 208.02721, Mass diff 0 (0.62 ppm), SMILES N=1C=NN(C=1)COC2=CC=C(C=C2)Cl, Annotation [C9H8ClN3O-H]+, Rule of HR True"
+209.03032	7561306
+210.024	20549652
+211.02725	2310860
+236.02193	3909898	"Theoretical m/z 236.022129, Mass diff 0 (0.84 ppm), SMILES O=CC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H8ClN3O2-H]+, Rule of HR True"
+238.01897	1212142	"Theoretical m/z 238.0172, Mass diff -0.002 (0 ppm), Formula C13H5ClN3"
+258.1236	1083963	"Theoretical m/z 258.123706, Mass diff 0 (0.41 ppm), SMILES O=C(C(OC1=CC=CC=C1)N2N=CN=C2)C(C)(C)C, Annotation [C14H17N3O2-H]+, Rule of HR True"
+
+NAME: Trifloxystrobin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2399
+PRECURSORMZ: 378.11429
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H19F3N2O4
+INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 47
+76.03077	2349120	"Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.0386	3529780	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+89.0386	27915740	"Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04646	9030304	"Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+95.0292	2826183	"Theoretical m/z 95.029703, Mass diff 0 (0 ppm), Formula C6H4F"
+102.04642	1818823	"Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
+103.05426	6413380	"Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.04949	5908103	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
+105.06995	4269123	"Theoretical m/z 105.069873, Mass diff 0 (0.73 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
+114.02768	1992198
+115.05432	5094566	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04951	159353312	"Theoretical m/z 116.049478, Mass diff 0 (0.28 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-3H]+, Rule of HR True"
+117.05725	31307394	"Theoretical m/z 117.057303, Mass diff 0 (0.45 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-2H]+, Rule of HR False"
+118.06508	21118198	"Theoretical m/z 118.065128, Mass diff 0 (0.41 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-H]+, Rule of HR True"
+119.04916	8297934	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+125.01978	6490344	"Theoretical m/z 125.019739, Mass diff 0 (0.33 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-3H]+, Rule of HR True"
+126.02753	2362859
+127.03541	2791006	"Theoretical m/z 127.035389, Mass diff 0 (0.17 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-H]+, Rule of HR True"
+130.06522	32987810	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.07297	94519544	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+132.04437	8298506	"Theoretical m/z 132.044397, Mass diff 0 (0.2 ppm), SMILES N(OC)=CC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True"
+132.08072	37190452	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.02596	3433208	"Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
+133.08406	5287977
+143.03664	3247888	"Theoretical m/z 143.037114, Mass diff 0 (0 ppm), Formula C9H5NO"
+145.026	37873796	"Theoretical m/z 145.025959, Mass diff 0 (0.28 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-H]+, Rule of HR True"
+146.06004	27890482	"Theoretical m/z 146.060037, Mass diff 0 (0.02 ppm), SMILES N(OC)=C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
+147.0634	2722816
+151.0354	6957766	"Theoretical m/z 151.035932, Mass diff 0 (0 ppm), Formula C9H5F2"
+152.03066	2688241	"Theoretical m/z 152.031181, Mass diff 0 (0 ppm), Formula C8H4F2N"
+154.04631	2096854	"Theoretical m/z 154.046831, Mass diff 0 (0 ppm), Formula C8H6F2N"
+162.05501	20077948	"Theoretical m/z 162.05495, Mass diff 0 (0.37 ppm), SMILES O=CC(=NOC)C=1C=CC=CC=1, Annotation [C9H9NO2-H]+, Rule of HR True"
+163.05827	2185726
+171.04164	3095879	"Theoretical m/z 171.04216, Mass diff 0 (0 ppm), Formula C9H6F3"
+172.0369	6809738	"Theoretical m/z 172.036853, Mass diff 0 (0.27 ppm), SMILES FC(F)(F)C1=CC=CC(C=N)=C1, Annotation [C8H6F3N-H]+, Rule of HR True"
+173.03223	6901336	"Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
+174.05248	2669654
+175.0629	3863025	"Theoretical m/z 175.062781, Mass diff 0 (0.68 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1C, Annotation [C10H11NO2-2H]+, Rule of HR False"
+186.0526	40954568	"Theoretical m/z 186.052509, Mass diff 0 (0.49 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True"
+187.05591	5598345
+190.0499	50615364	"Theoretical m/z 190.049875, Mass diff 0 (0.13 ppm), SMILES O=C(OC)C(=NO)C1=CC=CC=C1C, Annotation [C10H11NO3-3H]+, Rule of HR True"
+191.05321	5328972
+198.0726	6824030	"Theoretical m/z 198.072498, Mass diff 0 (0.52 ppm), SMILES FC(F)C1=CC=CC(=C1)C(=NOC)C, Annotation [C10H11F2NO-H]+, Rule of HR True"
+222.07617	18071806	"Theoretical m/z 222.076084, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C(=NOC)C1=CC=CC=C1CO, Annotation [C11H13NO4-H]+, Rule of HR True"
+223.07939	2056080
+317.08978	1625869	"Theoretical m/z 317.089624, Mass diff 0 (0.49 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)C(=NOCC2=CC=CC=C2(C=N))C, Annotation [C17H15F3N2O-3H]+, Rule of HR True"
+377.11093	3375252	"Theoretical m/z 377.110767, Mass diff 0 (0.43 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1CON=C(C=2C=CC=C(C=2)C(F)(F)F)C, Annotation [C19H17F3N2O3-H]+, Rule of HR True"
+
+NAME: Zoxamide
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2453.9
+PRECURSORMZ: 302.05176
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H16Cl3NO2
+INCHIKEY: SOUGWDPPRBKJEX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 27
+71.08549	4894130	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+83.08546	2463866	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+85.10114	6136617	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+89.03851	10426542	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+97.10114	2379100	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+98.99954	2727276	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+122.99947	21819862	"Theoretical m/z 122.999605, Mass diff 0 (1.09 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
+124.00735	7248337
+124.99656	7716950
+132.9605	2578469	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+152.00223	2575326	"Theoretical m/z 152.002341, Mass diff 0 (0.73 ppm), SMILES O=CC=1C=CC(=C(C=1)Cl)C, Annotation [C8H7ClO-2H]+, Rule of HR False"
+158.9762	23522288	"Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C7H6Cl2-H]+, Rule of HR True"
+159.97955	2710254
+160.97324	14921559
+162.97024	2435100
+185.98726	3672400	"Theoretical m/z 185.98773, Mass diff 0 (0 ppm), Formula C8H6Cl2N"
+186.97118	225511120	"Theoretical m/z 186.971195, Mass diff 0 (0.08 ppm), SMILES O=CC1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C8H6Cl2O-H]+, Rule of HR True"
+187.97441	22084182
+188.96802	144975712
+189.97128	13345054
+190.96501	23660854
+242.01321	2881578	"Theoretical m/z 242.013391, Mass diff 0 (0.75 ppm), SMILES O=C(NC(C)C)C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C11H13Cl2NO-3H]+, Rule of HR True"
+258.04462	61431764	"Theoretical m/z 258.044696, Mass diff 0 (0.3 ppm), SMILES O=C(NC(C)CC)C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C12H15Cl2NO-H]+, Rule of HR True"
+259.04797	7882094
+260.04159	39665400	"Theoretical m/z 260.037572, Mass diff -0.005 (0 ppm), Formula C9H17Cl3NO"
+261.04489	4999478
+262.0386	6661878
+
+NAME: Secbumeton
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1805
+PRECURSORMZ: 225.15822
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ZJMZZNVGNSWOOM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC(C)NC1=NC(=NC(=N1)NCC)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 38
+68.02428	2536474	"Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
+69.00827	3625503	"Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O"
+69.0698	3785026	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+83.0603	4367641	"Theoretical m/z 83.060373, Mass diff 0 (0.88 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
+85.07596	5908666	"Theoretical m/z 85.076023, Mass diff 0 (0.74 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
+90.5476	2567741
+94.03992	3164756
+96.05552	1798457	"Theoretical m/z 96.05562, Mass diff 0 (1.04 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.03958	2743575	"Theoretical m/z 97.039641, Mass diff 0 (0.63 ppm), SMILES N(=COC)CNC, Annotation [C4H10N2O-5H]+, Rule of HR True"
+98.0348	1311716	"Theoretical m/z 98.03489, Mass diff 0 (0.92 ppm), SMILES N=C(N=CN)OC, Annotation [C3H7N3O-3H]+, Rule of HR True"
+100.05043	3726060	"Theoretical m/z 100.050541, Mass diff 0 (1.11 ppm), SMILES N=C(N=CN)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
+101.07088	3852229	"Theoretical m/z 101.070942, Mass diff 0 (0.61 ppm), SMILES N(=COC)CNC, Annotation [C4H10N2O-H]+, Rule of HR True"
+111.05384	3881451
+112.05041	11375411	"Theoretical m/z 112.050535, Mass diff 0 (1.12 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True"
+122.07112	3966912	"Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N=C(N=C)NC(C)CC, Annotation [C6H13N3-5H]+, Rule of HR True"
+126.06602	5059724	"Theoretical m/z 126.066186, Mass diff 0 (1.32 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
+128.08166	2311864	"Theoretical m/z 128.081836, Mass diff 0 (1.38 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
+136.08681	1428437	"Theoretical m/z 136.088815, Mass diff 0.001 (0 ppm), Formula C9H12O"
+139.06131	3973089	"Theoretical m/z 139.061435, Mass diff 0 (0.9 ppm), SMILES N1=CN=C(N=C1OC)NC, Annotation [C5H8N4O-H]+, Rule of HR True"
+140.08171	2328227	"Theoretical m/z 140.081842, Mass diff 0 (0.94 ppm), SMILES N=C(N=CNC(C)C)OC, Annotation [C6H13N3O-3H]+, Rule of HR True"
+141.06435	4352568
+153.07692	1193145	"Theoretical m/z 153.077091, Mass diff 0 (1.12 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True"
+154.07214	15433577	"Theoretical m/z 154.07233, Mass diff 0 (1.23 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True"
+155.0755	1336012
+166.07227	2575524	"Theoretical m/z 166.072336, Mass diff 0 (0.39 ppm), SMILES N1=C(N=C(N=C1N)NCC)OC, Annotation [C6H11N5O-3H]+, Rule of HR True"
+167.09264	1201472	"Theoretical m/z 167.092731, Mass diff 0 (0.55 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True"
+168.08791	8918757	"Theoretical m/z 168.087986, Mass diff 0 (0.45 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True"
+169.09564	30957818
+170.09901	3806603
+180.08788	1459704	"Theoretical m/z 180.087991, Mass diff 0 (0.62 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-3H]+, Rule of HR True"
+182.10356	2942981	"Theoretical m/z 182.103641, Mass diff 0 (0.45 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True"
+194.10364	2253251	"Theoretical m/z 194.103631, Mass diff 0 (0.04 ppm), SMILES N=1C(=NC(=NC=1NCC)NCC)OC, Annotation [C8H15N5O-3H]+, Rule of HR True"
+196.11914	107096280	"Theoretical m/z 196.119281, Mass diff 0 (0.72 ppm), SMILES N1=C(N=C(N=C1N)NC(C)CC)OC, Annotation [C8H15N5O-H]+, Rule of HR True"
+197.12239	16705590
+210.13474	29017862	"Theoretical m/z 210.134937, Mass diff 0 (0.94 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"
+211.13794	3186907
+224.15036	1578477	"Theoretical m/z 224.151135, Mass diff 0 (0 ppm), Formula C10H18N5O"
+225.15822	5872890	"Theoretical m/z 225.158417, Mass diff 0 (0.88 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)CC)OC, Annotation [C10H19N5O]+, Rule of HR False"
+
+NAME: Fenazaquin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2559
+PRECURSORMZ: 291.1489
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H22N2O
+INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 19
+91.05424	29796178	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+103.05421	9813370	"Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+105.0699	7373558	"Theoretical m/z 105.069873, Mass diff 0 (0.25 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
+115.05423	23424368	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06204	7080676	"Theoretical m/z 116.062054, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
+117.06983	99141440	"Theoretical m/z 117.069879, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+118.07314	13615038
+128.062	12843312	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06981	18470830	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07768	15199084
+131.08551	15254890	"Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+143.08568	5312696	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+145.03969	5917826	"Theoretical m/z 145.039646, Mass diff 0 (0.3 ppm), SMILES OC1=NC=NC2=CC=CC=C12, Annotation [C8H6N2O-H]+, Rule of HR True"
+145.10114	482621536	"Theoretical m/z 145.101175, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
+146.0473	8142022
+146.10434	65757656
+147.05507	7510350	"Theoretical m/z 147.055296, Mass diff 0 (1.54 ppm), SMILES OC1=NC=NC2=CC=CC=C12, Annotation [C8H6N2O+H]+, Rule of HR True"
+160.1246	89941752	"Theoretical m/z 160.124655, Mass diff 0 (0.34 ppm), SMILES C=1C=C(C=CC=1CC)C(C)(C)C, Annotation [C12H18-2H]+, Rule of HR False"
+161.12795	11839840
+
+NAME: Spiroxamine_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1859.1
+PRECURSORMZ: 296.25861
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H35NO2
+INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+72.08073	17986270	"Theoretical m/z 72.080772, Mass diff 0 (-0.59 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
+84.08079	1907223	"Theoretical m/z 84.080772, Mass diff 0 (0.21 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True"
+98.09646	2189047	"Theoretical m/z 98.096428, Mass diff 0 (0.33 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True"
+100.11201	89679136	"Theoretical m/z 100.112072, Mass diff 0 (0.62 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
+101.11532	5341148
+126.12765	8918089	"Theoretical m/z 126.127725, Mass diff 0 (0.59 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
+144.13825	3147086	"Theoretical m/z 144.138294, Mass diff 0 (0.3 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
+198.14877	2667614	"Theoretical m/z 198.148858, Mass diff 0 (0.45 ppm), SMILES O1CC(OC1(C)C)CN(CC)CCC, Annotation [C11H23NO2-3H]+, Rule of HR True"
+
+NAME: Spiroxamine_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1907.2
+PRECURSORMZ: 283.24594
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H35NO2
+INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 17
+70.07771	1247348	"Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
+71.08553	4438380	"Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True"
+72.08075	21681590	"Theoretical m/z 72.080772, Mass diff 0 (-0.31 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
+84.08082	2702855	"Theoretical m/z 84.080772, Mass diff 0 (0.57 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True"
+85.10118	5379790	"Theoretical m/z 85.101177, Mass diff 0 (0.04 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True"
+86.0964	1119075	"Theoretical m/z 86.096424, Mass diff 0 (0.28 ppm), SMILES N(CC)CCC, Annotation [C5H13N-H]+, Rule of HR True"
+98.06005	1898973	"Theoretical m/z 98.060042, Mass diff 0 (0.08 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-5H]+, Rule of HR True"
+100.11203	108052168	"Theoretical m/z 100.112072, Mass diff 0 (0.42 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
+101.1154	7179882
+115.05421	1144964	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+126.12769	10329190	"Theoretical m/z 126.127725, Mass diff 0 (0.28 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
+127.13104	1127004
+134.09638	1242509	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+144.08075	2208945	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+144.13828	3677776	"Theoretical m/z 144.138294, Mass diff 0 (0.1 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
+198.14885	3092894	"Theoretical m/z 198.148858, Mass diff 0 (0.04 ppm), SMILES O1CC(OC1(C)C)CN(CC)CCC, Annotation [C11H23NO2-3H]+, Rule of HR True"
+231.12546	1844877
+
+NAME: Amitraz
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2563.6
+PRECURSORMZ: 293.18842
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H23N3
+INCHIKEY: QXAITBQSYVNQDR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 42
+77.03853	11607512	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04638	3381960	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05419	11829517	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+80.05753	1057981
+89.03851	1668980	"Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05421	7738122	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+93.06988	1955324	"Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
+102.04637	1256329	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05418	10678335	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.062	2496212	"Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
+105.06987	6488164	"Theoretical m/z 105.069873, Mass diff 0 (0.03 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+106.06508	40154944	"Theoretical m/z 106.065128, Mass diff 0 (0.45 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-H]+, Rule of HR True"
+107.06845	4356810
+115.05421	1151959	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04944	2413715	"Theoretical m/z 116.049478, Mass diff 0 (0.33 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N-3H]+, Rule of HR True"
+117.05724	24576690	"Theoretical m/z 117.057303, Mass diff 0 (0.54 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N-2H]+, Rule of HR False"
+118.0776	28662476
+119.08104	3739030
+120.08071	35937676	"Theoretical m/z 120.080778, Mass diff 0 (0.57 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N+H]+, Rule of HR True"
+121.08849	68741432	"Theoretical m/z 121.088601, Mass diff 0 (0.92 ppm), SMILES NC=1C=CC(=CC=1C)C, Annotation [C8H11N]+, Rule of HR False"
+122.09184	6032280
+130.06511	11820231	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.07291	27909958	"Theoretical m/z 131.072943, Mass diff 0 (0.25 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N-2H]+, Rule of HR False"
+132.08066	103503696	"Theoretical m/z 132.080768, Mass diff 0 (0.82 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N-H]+, Rule of HR True"
+133.084	13301065
+134.09628	3450954	"Theoretical m/z 134.096418, Mass diff 0 (1.03 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N+H]+, Rule of HR True"
+144.08072	3276743	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.07594	6188317	"Theoretical m/z 145.076028, Mass diff 0 (0.61 ppm), SMILES N(=CN)C=1C=CC(=CC=1C)C, Annotation [C9H12N2-3H]+, Rule of HR True"
+146.09634	5274995	"Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
+147.09152	92532976	"Theoretical m/z 147.091678, Mass diff 0 (1.08 ppm), SMILES N(=CN)C=1C=CC(=CC=1C)C, Annotation [C9H12N2-H]+, Rule of HR True"
+148.09486	9753271
+161.10727	32238742	"Theoretical m/z 161.107319, Mass diff 0 (0.3 ppm), SMILES N(=CNC)C=1C=CC(=CC=1C)C, Annotation [C10H14N2-H]+, Rule of HR True"
+162.11499	83085216
+163.11838	12535005
+173.10735	1486529	"Theoretical m/z 173.107873, Mass diff 0 (0 ppm), Formula C11H13N2"
+188.11812	2114602	"Theoretical m/z 188.118229, Mass diff 0 (0.58 ppm), SMILES N=CN(C=NC=1C=CC(=CC=1C)C)C, Annotation [C11H15N3-H]+, Rule of HR True"
+235.13565	2382583
+236.14351	2829296	"Theoretical m/z 236.143925, Mass diff 0 (0 ppm), Formula C17H18N"
+251.15424	1533619	"Theoretical m/z 251.154824, Mass diff 0 (0 ppm), Formula C17H19N2"
+278.16504	2814606	"Theoretical m/z 278.16518, Mass diff 0 (0.5 ppm), SMILES N(=CNC=NC=1C=CC(=CC=1C)C)C=2C=CC(=CC=2C)C, Annotation [C18H21N3-H]+, Rule of HR True"
+293.18842	24218958	"Theoretical m/z 293.18866, Mass diff 0 (0.82 ppm), SMILES N(=CN(C=NC=1C=CC(=CC=1C)C)C)C=2C=CC(=CC=2C)C, Annotation [C19H23N3]+, Rule of HR False"
+294.19205	5052510
+
+NAME: Tebufenpyrad
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2493.5
+PRECURSORMZ: 333.16003
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H24ClN3O
+INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 68
+77.03853	2877176	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05422	2512908	"Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+87.99484	4861388	"Theoretical m/z 87.994851, Mass diff 0 (0.13 ppm), SMILES C(=CCl)NC, Annotation [C3H6ClN-3H]+, Rule of HR True"
+89.03854	3264413	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+89.99192	2873234
+91.05421	22371154	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05753	2301532
+93.0699	3418672	"Theoretical m/z 93.069876, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
+102.0105	3291047	"Theoretical m/z 102.010507, Mass diff 0 (0.07 ppm), SMILES N=C(CC)CCl, Annotation [C4H8ClN-3H]+, Rule of HR True"
+103.05419	4268392	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06199	3615081	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06987	5529640	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08545	2127991	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+115.05418	14258487	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06199	5879878	"Theoretical m/z 116.062054, Mass diff 0 (0.55 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
+117.02132	8892781	"Theoretical m/z 117.021398, Mass diff 0 (0.67 ppm), SMILES N1=CC(=CN1C)Cl, Annotation [C4H5ClN2+H]+, Rule of HR True"
+117.0698	27745264	"Theoretical m/z 117.069879, Mass diff 0 (0.67 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+118.0731	4349384
+119.01841	2942055
+119.0855	8165821	"Theoretical m/z 119.085529, Mass diff 0 (0.24 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
+128.06195	6287362	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06976	5933126	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07758	3589078
+131.08546	44846744	"Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+132.08881	12037016
+133.05216	4645752	"Theoretical m/z 133.052707, Mass diff 0.001 (4.11 ppm), SMILES N(NC)=C(CC)CCl, Annotation [C5H11ClN2-H]+, Rule of HR True"
+137.07089	23555546	"Theoretical m/z 137.070942, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC(=NN1C)CC, Annotation [C7H10N2O-H]+, Rule of HR True"
+137.54066	8103763
+138.0742	3011482
+138.5392	2579362
+143.03706	4181064	"Theoretical m/z 143.037052, Mass diff 0 (0.06 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2-H]+, Rule of HR True"
+144.04482	2473391	"Theoretical m/z 144.044877, Mass diff 0 (0.39 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2]+, Rule of HR False"
+144.54854	4239772
+145.05261	47529640	"Theoretical m/z 145.052702, Mass diff 0 (0.63 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2+H]+, Rule of HR True"
+145.547	2614779
+146.0511	4441021	"Theoretical m/z 146.0485, Mass diff -0.003 (0 ppm), Formula C5H9ClN3"
+146.09631	15292979	"Theoretical m/z 146.096429, Mass diff 0 (0.82 ppm), SMILES NCC1=CC=C(C=C1)C(C)C, Annotation [C10H15N-3H]+, Rule of HR True"
+146.54582	2953878
+147.04968	18922556
+147.11673	12873837	"Theoretical m/z 147.116825, Mass diff 0 (0.64 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
+148.05313	1843369
+154.01645	1839312	"Theoretical m/z 154.0172, Mass diff 0 (0 ppm), Formula C6H5ClN3"
+156.00835	2526016
+157.01627	5371576	"Theoretical m/z 157.016315, Mass diff 0 (0.29 ppm), SMILES O=CC=1NN=C(C=1Cl)CC, Annotation [C6H7ClN2O-H]+, Rule of HR True"
+162.12766	8924288	"Theoretical m/z 162.12772, Mass diff 0 (0.37 ppm), SMILES NCC1=CC=C(C=C1)C(C)(C)C, Annotation [C11H17N-H]+, Rule of HR True"
+171.03189	174450112	"Theoretical m/z 171.031971, Mass diff 0 (0.47 ppm), SMILES O=CC1=C(C(=NN1C)CC)Cl, Annotation [C7H9ClN2O-H]+, Rule of HR True"
+172.03517	15673886
+173.02895	56183212
+174.03224	5110298
+186.04279	1936422	"Theoretical m/z 186.042865, Mass diff 0 (0.41 ppm), SMILES O=C(N)C1=C(C(=NN1C)CC)Cl, Annotation [C7H10ClN3O-H]+, Rule of HR True"
+233.08395	10794300	"Theoretical m/z 233.084551, Mass diff 0 (0 ppm), Formula C13H14ClN2"
+235.08106	3647113
+276.08981	98093144	"Theoretical m/z 276.089801, Mass diff 0 (0.03 ppm), SMILES O=C(NCC1=CC=CC=C1)C2=C(C(=NN2C)CC)Cl, Annotation [C14H16ClN3O-H]+, Rule of HR True"
+277.09296	13057832
+278.08682	30611084
+279.08997	4089308
+282.15985	2340008	"Theoretical m/z 282.160089, Mass diff 0 (0.85 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=CC(=NN2)CC, Annotation [C17H23N3O-3H]+, Rule of HR True"
+298.19141	13136337	"Theoretical m/z 298.191394, Mass diff 0 (0.05 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=CC(=NN2C)CC, Annotation [C18H25N3O-H]+, Rule of HR True"
+299.19492	2479793
+318.13675	141960256	"Theoretical m/z 318.136768, Mass diff 0 (0.06 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C=2NN=C(C=2Cl)CC, Annotation [C17H22ClN3O-H]+, Rule of HR True"
+319.14026	25396170
+320.13373	47133412
+321.13733	8027026
+332.15216	2121202	"Theoretical m/z 332.152965, Mass diff 0 (0 ppm), Formula C18H23ClN3O"
+333.16003	83549104	"Theoretical m/z 333.160249, Mass diff 0 (0.66 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(C(=NN2C)CC)Cl, Annotation [C18H24ClN3O]+, Rule of HR False"
+334.16354	16365051
+335.15695	26029278
+336.1604	4816209
+
+NAME: Fludioxonil
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2240.8
+PRECURSORMZ: 248.039
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6F2N2O2
+INCHIKEY: MUJOIMFVNIBMKC-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 24
+74.01506	2560404	"Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02291	2499592	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
+76.03072	1932115	"Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False"
+77.02596	2872929	"Theoretical m/z 77.025997, Mass diff 0 (0.48 ppm), SMILES C1=CC(=CN1)C, Annotation [C5H7N-4H]+, Rule of HR False"
+91.05421	1502435	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+98.01508	1461822
+99.02288	5892805	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.03066	7558721
+101.02599	4236434
+103.0416	1597933	"Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N"
+126.03379	3614468	"Theoretical m/z 126.034374, Mass diff 0 (0 ppm), Formula C9H4N"
+127.04155	53577140	"Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
+128.04486	8547145
+153.04465	17119120	"Theoretical m/z 153.045273, Mass diff 0 (0 ppm), Formula C10H5N2"
+154.05235	38278996
+155.05572	4050292
+172.06296	1580267
+181.03955	2256112	"Theoretical m/z 181.039636, Mass diff 0 (0.47 ppm), SMILES N#CC1=CNC=C1C=2C=CC=CC=2(O), Annotation [C11H8N2O-3H]+, Rule of HR True"
+182.04744	29946102
+183.05075	3657360
+228.03278	2432179
+247.0314	1796512	"Theoretical m/z 247.031909, Mass diff 0 (0 ppm), Formula C12H5F2N2O2"
+248.03903	137873440	"Theoretical m/z 248.039185, Mass diff 0 (0.63 ppm), SMILES N#CC1=CNC=C1C=3C=CC=C2OC(F)(F)OC2=3, Annotation [C12H6F2N2O2]+, Rule of HR False"
+249.0423	18584974
+
+NAME: Terbumeton
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1721
+PRECURSORMZ: 225.15813
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 49
+68.02425	3241046	"Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
+69.00823	3203208	"Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O"
+69.06978	3909390	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07763	1072539	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.06027	1689189	"Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True"
+71.08543	2489219	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+82.03989	1400733	"Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3"
+83.06025	5056684	"Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
+84.04431	3992539	"Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO"
+85.07592	3659791	"Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
+85.10107	4592372	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+86.03476	1565340	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+94.00348	864633	"Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O"
+96.05549	3999113	"Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.07593	2157009	"Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True"
+97.1011	2550219	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+97.55536	4262068
+98.03468	2477155	"Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True"
+100.05038	5870352	"Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
+111.05381	10995317	"Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O"
+112.05038	6452725	"Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True"
+115.08643	2005076	"Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True"
+125.04565	1571803	"Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True"
+126.05344	3163076
+126.06599	13275853	"Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
+127.06927	1662572
+128.08162	3016184	"Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
+136.08676	3432391	"Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O"
+138.07719	985622	"Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
+139.08504	2703774	"Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False"
+140.05649	5166549	"Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True"
+141.06429	13562389
+142.07219	1312876	"Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True"
+153.07689	2262792	"Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True"
+154.07208	45041368	"Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True"
+155.07546	3578896
+167.09265	1983993	"Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True"
+168.08786	16019429	"Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True"
+169.09558	80798384
+170.09889	9169392
+178.10844	885857	"Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True"
+182.1035	1734943	"Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True"
+183.11128	841088
+193.1082	2034351	"Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O"
+194.1035	1309275	"Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True"
+208.1191	2368034	"Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O"
+210.13466	83269656	"Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"
+211.13805	9524882
+225.15813	7356352	"Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"
+
+NAME: Rotenone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3213.7
+PRECURSORMZ: 394.1413
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22O6
+INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N
+INCHI: 
+SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 75
+77.03855	333858	"Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+80.06201	174363	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
+81.06986	689261	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.0542	248058	"Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+93.06988	428032	"Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
+94.0777	521220	"Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
+95.08548	2166568	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.10114	635685	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+98.10448	225622
+102.04626	138233	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05417	446411	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06198	159439	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06984	240809	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07767	250151	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
+107.08549	394453	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+109.10116	430757	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+110.10895	398608
+112.12008	208757
+113.13238	356689	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
+115.05415	232492	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+121.1011	760739	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11671	484163	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+126.13575	211181
+129.06972	135363	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08545	516042	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+133.10109	244375	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+134.03607	163965	"Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False"
+135.11671	153371	"Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+136.12456	468881
+137.1324	185111	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
+138.1402	500997
+147.06545	575314	"Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4"
+147.11674	486678	"Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True"
+149.05959	557450	"Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True"
+149.13243	1054182	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
+151.14806	319378	"Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19"
+161.05957	402959	"Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True"
+161.1324	333876	"Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
+163.14803	135078	"Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19"
+169.10126	135197	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+173.13254	136599	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
+175.03886	133182	"Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True"
+175.14809	319855	"Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19"
+176.04684	141719	"Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False"
+177.05456	2532605	"Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True"
+179.17934	261839	"Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23"
+181.19492	267817
+184.08824	134300
+191.07013	7441212	"Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True"
+191.17928	492541	"Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23"
+192.07793	12469603
+193.08139	1272201
+207.21068	141538
+208.03099	189864
+209.01137	347181	"Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6"
+209.22642	201961
+210.23418	133566
+217.1951	134636
+225.04286	219970	"Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6"
+233.22633	181135
+235.24205	258281
+249.25755	153322
+259.24197	188776
+266.9989	167096
+267.99851	144434
+334.35998	139131
+341.01746	175825
+355.06952	158517
+371.36783	165968
+373.38281	207009
+394.1413	2272460	"Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"
+395.1441	542636
+400.98468	216548
+454.45151	134526
+474.51309	205759
+
+NAME: Enilconazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2158.3
+PRECURSORMZ: 296.04837
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H14Cl2N2O
+INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N
+INCHI: 
+SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 57
+73.02836	73657
+75.0229	161867	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+81.06986	395055	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+89.03851	143930	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05418	138031	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+99.0229	150607	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+99.04401	151683
+101.05967	70822
+102.04635	330642	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+107.04907	84083	"Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.98389	120657	"Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.06478	121521	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+110.99952	115449	"Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+114.0675	83323
+115.05416	243185	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06194	88022	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+121.06469	142820	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.99949	107011	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.01503	108832	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+125.05963	121195
+129.04456	97108	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+129.06973	125514	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+135.08028	80772	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.00735	190434
+137.00261	187307	"Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO"
+137.01515	435766	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.9996	254822
+139.01216	205093
+140.04935	90315	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+149.02325	151483
+158.97618	1442028	"Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+159.9796	102208
+160.97324	879113
+161.97655	118529
+162.97024	178419
+168.06816	142765	"Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2"
+171.98398	752238
+172.95552	6895678	"Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
+173.95883	996626
+173.98106	456146
+174.95252	4388656
+175.95584	550967
+176.02592	214400	"Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN"
+176.94954	729650
+189.00444	83937
+203.0369	512942	"Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True"
+205.0527	458732	"Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True"
+207.04964	87725
+215.00235	3063703	"Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"
+216.0058	271659
+216.9995	2029979
+218.00275	209716
+218.99651	393925
+225.09052	149396
+240.02145	234586	"Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False"
+242.01862	119773	"Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO"
+261.07886	181976	"Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"
+
+
+NAME: Acibenzolar-S-methyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1900.6
+PRECURSORMZ: 189.06958
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H6N2OS2
+INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 35
+68.97928	1441748	"Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS"
+75.0229	643516	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03851	468733	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+80.97931	3020607	"Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS"
+81.98711	777270
+92.97931	665013	"Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS"
+94.99492	3446460	"Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
+104.97932	519192	"Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True"
+105.98711	770082
+106.9949	11428787	"Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True"
+108.00269	4021920
+108.99075	855865
+109.10111	489586
+110.01839	451700
+121.01053	1777947	"Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
+134.98975	13126589	"Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True"
+135.9976	7709681
+136.98555	1188804
+137.99333	451583
+138.9669	7238242	"Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2"
+139.97026	432759
+140.96266	636458
+147.08026	869596
+149.00546	1296694	"Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True"
+152.98254	11104459	"Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
+153.99037	2129880
+154.97833	1067059
+166.96188	7186869	"Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True"
+167.96518	649601
+168.95763	673209
+180.97748	35170308	"Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"
+181.98511	18940586
+182.97327	4613394
+183.98112	1579728
+189.06958	567394
+
+NAME: Bupirimate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2206.2
+PRECURSORMZ: 316.15631
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H24N4O3S
+INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 60
+68.02428	391335	"Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
+69.06982	665611	"Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
+71.08547	698228	"Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
+80.04942	477725	"Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True"
+81.04468	1185533	"Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True"
+82.06505	804018	"Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True"
+92.062	596825	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06986	568595	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+96.04433	5990234	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+108.01128	4199418	"Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
+109.076	5564672	"Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True"
+110.07116	1559772	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+120.05544	566286	"Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O"
+121.07592	609928	"Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True"
+122.07112	1603551	"Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True"
+123.09154	2136675	"Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True"
+125.06948	843331	"Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O"
+136.08684	673610	"Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True"
+137.08202	728046
+138.10248	7999061	"Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True"
+139.07387	1734446	"Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False"
+139.10579	730236
+140.10689	1115850	"Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
+141.0228	450097	"Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S"
+142.04329	723655	"Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S"
+148.08672	703084	"Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
+149.07094	476097	"Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O"
+150.10251	8626553	"Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
+151.07399	729890
+151.1058	1906761
+152.08171	1150026	"Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True"
+153.02283	407374	"Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S"
+164.08185	5859460	"Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True"
+165.10226	5415672	"Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True"
+166.09743	16583645	"Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True"
+167.10075	2375227
+178.09741	1842205	"Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True"
+180.11302	1389729	"Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True"
+184.06511	444855
+192.11308	1191332	"Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True"
+192.14941	4699605	"Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True"
+193.14471	28397720	"Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4"
+194.148	4174560
+203.04837	1124663	"Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True"
+206.12869	619707	"Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O"
+208.14435	38982920	"Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True"
+209.14763	5889499
+210.15059	421282
+212.0963	996508
+213.10425	687338	"Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O"
+224.09631	707638
+228.04352	1122132	"Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True"
+230.05931	4356083	"Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True"
+273.10129	27072556	"Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True"
+274.10495	2763493
+275.09714	1297058
+301.13257	1464476	"Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True"
+316.15631	8799023	"Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"
+317.15994	1180201
+318.15164	455789
+
+NAME: Buprofezin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2197.8
+PRECURSORMZ: 305.15527
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H23N3OS
+INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 82
+69.00826	1355196	"Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O"
+69.06979	1294869	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07765	655866	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.99017	650607	"Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True"
+72.08067	485708	"Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
+75.01368	3842790
+77.03848	10972081	"Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04633	1617477	"Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05415	1252347	"Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+83.06027	19009264	"Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
+84.04433	7308419	"Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True"
+85.07594	857691	"Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
+85.10109	863083	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+85.96941	2057480	"Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True"
+87.00107	815754	"Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S"
+89.02927	647408
+91.05416	4251626	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.062	717069	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.05724	1367939	"Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
+94.06505	868213	"Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True"
+95.08544	439542	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.07595	1327317	"Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True"
+98.0838	658472
+98.09634	1650335	"Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True"
+100.02142	13444122	"Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True"
+101.02482	798038
+101.98814	2186888
+102.01726	680412
+102.99598	1982333	"Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
+104.04937	21201032	"Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
+105.0572	38263748	"Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
+106.06498	27043344	"Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True"
+107.07278	4008059	"Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False"
+109.01055	645728	"Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S"
+111.05518	618006	"Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True"
+114.03712	547805	"Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True"
+115.03233	12451006	"Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True"
+116.0527	6254160	"Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True"
+117.06972	882516	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.05237	1127110	"Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
+119.03644	13264936
+120.03978	1249149
+125.1072	3025172	"Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True"
+129.06966	952640	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07754	468043
+131.07619	8989051
+132.08072	2154241
+133.08839	1222442	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+136.02141	1549116	"Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True"
+138.037	425733	"Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True"
+139.12282	2748517	"Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True"
+140.1306	4615958
+157.07927	6574844	"Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True"
+158.05064	1341797
+160.05037	1083310	"Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
+161.09587	450188	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+171.09488	17857656	"Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True"
+172.10262	19588170	"Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False"
+173.10608	2442936
+174.06598	559025	"Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O"
+174.09853	1518946
+175.08643	39715440	"Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True"
+176.08974	4391454
+185.11054	3581876	"Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True"
+189.10205	600066	"Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True"
+190.10986	6276612	"Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False"
+191.11319	695721
+192.03493	2503641
+193.04285	3629699	"Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True"
+193.10103	797642	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+194.04613	411611
+216.11304	1343350	"Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True"
+218.12866	690327	"Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True"
+230.12862	1520914
+248.09746	5890144
+249.10548	10520900	"Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True"
+250.10876	1654261
+251.10147	500988
+263.10828	914593
+277.16052	1711819
+290.13165	473473	"Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True"
+305.15527	1771183	"Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"
+
+NAME: Carboxin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2221
+PRECURSORMZ: 235.06619
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13NO2S
+INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 20
+77.03858	2239056	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+86.98994	21825602	"Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
+87.99775	1982824
+88.98571	1033768
+91.05427	1041453	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.04949	1756900	"Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
+93.05735	2717821	"Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
+115.05425	1569090	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+132.04439	4252006	"Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
+142.00845	1473116
+143.01614	93770976	"Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True"
+144.01938	6343194
+145.01186	4541606
+175.06284	991771	"Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False"
+190.00829	1004105
+218.03969	13584838
+219.04314	1551567
+235.06619	40728060	"Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"
+236.06963	5109536
+237.0619	2110238
+
+NAME: Ethofumesate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1954.4
+PRECURSORMZ: 286.08679
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H18O5S
+INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 51
+71.08549	865761	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+77.03853	5498833	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04637	1365246	"Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+78.98478	842250	"Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True"
+79.05419	8883836	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+80.05753	715402
+81.06986	2676462	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+85.10114	903865	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+89.03854	916264	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.0542	9292769	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05755	869818
+93.06988	864479	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04129	1084918	"Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08549	1106636	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+103.05418	4161526	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06198	700341	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06984	18797736	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07318	1884048
+107.04907	2753994	"Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+109.06477	3306380	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+115.05416	9099168	"Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
+116.05748	1180992
+117.06976	839588	"Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+119.04909	2023699	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+121.0647	1611190	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.07252	2102409	"Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
+123.04393	3274576	"Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2"
+131.04909	642230	"Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
+133.0647	24673474	"Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
+134.07248	4586672	"Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
+135.08031	2949821	"Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
+136.05182	666832	"Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2"
+137.05962	36075832	"Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
+138.06293	3112914
+143.04909	3782752	"Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
+147.04392	2326643	"Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True"
+149.05966	1580306	"Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True"
+150.06746	1115881	"Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False"
+161.0596	63782424	"Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True"
+162.06293	8898819
+163.07518	10025008	"Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
+164.07861	1258435
+179.07016	24611972	"Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True"
+180.07346	2499862
+201.02148	1562419	"Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True"
+207.1015	58338612	"Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True"
+208.1048	7812916
+241.05273	3867648	"Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True"
+286.08679	18776166	"Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"
+287.09027	2537814
+288.0824	1036230
+
+NAME: Fenamidone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2516.1
+PRECURSORMZ: 311.10815
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H17N3OS
+INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
+INCHI: 
+SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 48
+69.06982	2282108	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+71.08547	6487670	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+77.03851	17415344	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04636	4880671	"Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05417	1316675	"Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+85.10111	8420531	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+91.04161	18427032	"Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+92.04941	7277821	"Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
+93.05727	3978164	"Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
+99.11674	2328901	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
+102.04636	1350028	"Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
+103.05415	17174370	"Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.06195	9726849	"Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False"
+105.06982	8156076	"Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
+106.06507	1589715	"Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True"
+113.13237	1360232	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
+118.06498	7179476	"Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True"
+119.06025	1747935	"Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True"
+121.01054	6952288	"Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
+129.04457	2381139	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+130.06502	2036222	"Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True"
+131.06024	1694144	"Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
+132.05687	5223785
+133.06467	1497173	"Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True"
+146.05989	1635793	"Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
+162.03708	6358848	"Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True"
+163.03226	2270290	"Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S"
+180.0806	5085106	"Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+191.06355	1931709	"Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True"
+194.09631	2147028	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
+195.09154	2761186
+206.07457	32152276	"Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True"
+207.07802	3378894
+209.10724	7216709	"Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
+210.11507	16279203
+211.11832	2385281
+223.08647	7150340	"Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True"
+237.10208	73182472	"Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True"
+238.10997	95774784
+239.11317	16036299
+240.11644	1359291
+253.06654	1780430	"Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS"
+268.09	129797872	"Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True"
+269.09351	20215544
+270.08588	6998940
+283.11356	8692036
+284.11704	1569478
+311.10815	1417036	"Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"
+
+NAME: Fipronil
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2045.7
+PRECURSORMZ: 423.93658
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl2F6N4OS
+INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 59
+68.99461	1346919	"Theoretical m/z 68.994663, Mass diff 0 (0.77 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True"
+77.01337	4528715	"Theoretical m/z 77.013421, Mass diff 0 (0.67 ppm), SMILES N#CC(=N)C=C, Annotation [C4H4N2-3H]+, Rule of HR True"
+103.02116	3849516
+108.98366	1313867	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+143.01024	6018750	"Theoretical m/z 143.01086, Mass diff 0 (0 ppm), Formula C7H2F3"
+144.01804	1281707	"Theoretical m/z 144.018485, Mass diff 0 (0 ppm), Formula C2H2F4N3"
+157.01329	3070500	"Theoretical m/z 157.013734, Mass diff 0 (0 ppm), Formula C2HF4N4"
+158.98062	2013222	"Theoretical m/z 158.981309, Mass diff 0 (0 ppm), Formula C7H2ClF2"
+165.9791	1405945
+176.97124	2994664	"Theoretical m/z 176.971338, Mass diff 0 (0.55 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-3H]+, Rule of HR True"
+177.97906	7466558	"Theoretical m/z 177.979163, Mass diff 0 (0.58 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-2H]+, Rule of HR False"
+178.98674	4807916	"Theoretical m/z 178.986988, Mass diff 0 (1.38 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-H]+, Rule of HR True"
+179.97603	2821886
+180.98376	1337006
+191.98204	2263140
+193.94951	2074406	"Theoretical m/z 193.949622, Mass diff 0 (0.58 ppm), SMILES FC(F)C=1C=C(C=C(C=1)Cl)Cl, Annotation [C7H4Cl2F2-2H]+, Rule of HR False"
+200.94794	2103274	"Theoretical m/z 200.948565, Mass diff 0 (0 ppm), Formula C6H2Cl2F3"
+203.98227	1384896	"Theoretical m/z 203.982238, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C1=CC=C(NC)C(=C1)Cl, Annotation [C8H7ClF3N-5H]+, Rule of HR True"
+212.94786	33995708	"Theoretical m/z 212.948017, Mass diff 0 (0.74 ppm), SMILES FC(F)(F)C=1C=C(C=C(C=1)Cl)Cl, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
+213.95113	2608114
+214.94486	22072846	"Theoretical m/z 214.945372, Mass diff 0 (0 ppm), Formula C4H2Cl2F5"
+215.94827	2316038
+216.94199	3515533
+227.95871	5198549	"Theoretical m/z 227.958912, Mass diff 0 (0.88 ppm), SMILES FC(F)(F)C=1C=C(C(N)=C(C=1)Cl)Cl, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
+229.95592	3306622	"Theoretical m/z 229.956429, Mass diff 0 (0 ppm), Formula C12H2Cl2N"
+240.95393	6238943	"Theoretical m/z 240.954172, Mass diff 0 (1 ppm), SMILES FC(F)(F)C=1C=C(C(NN)=C(C=1)Cl)Cl, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
+242.95123	4631945	"Theoretical m/z 242.951678, Mass diff 0 (0 ppm), Formula C12HCl2N2"
+244.99605	5124992	"Theoretical m/z 244.996207, Mass diff 0 (0.64 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-2H]+, Rule of HR False"
+246.00427	2451039
+246.99368	1638443	"Theoretical m/z 246.993766, Mass diff 0 (0 ppm), Formula C11H4ClF4"
+254.96957	14405399	"Theoretical m/z 254.969812, Mass diff 0 (0.95 ppm), SMILES FC(F)(F)C=1C=C(C(NCN)=C(C=1)Cl)Cl, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
+255.97292	1858478
+256.96661	9878153	"Theoretical m/z 256.96717, Mass diff 0 (0 ppm), Formula C5H4Cl2F5N2"
+258.96381	1684782
+261.957	1562958	"Theoretical m/z 261.957492, Mass diff 0 (0 ppm), Formula C11H2Cl2N3O"
+262.96527	2787806	"Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
+264.96182	1550626
+279.96765	1353794
+291.96481	1315585	"Theoretical m/z 291.965051, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C=1C=C(C(=C(C=1)Cl)N2N=CC=C2(N))Cl, Annotation [C10H6Cl2F3N3-3H]+, Rule of HR True"
+297.00513	1762391	"Theoretical m/z 297.004187, Mass diff 0.001 (3.17 ppm), SMILES FC(F)(F)C=1C=C(C(=C(C=1)Cl)N(N=CC)CN)Cl, Annotation [C10H10Cl2F3N3-2H]+, Rule of HR False"
+314.97131	1299116	"Theoretical m/z 314.971904, Mass diff 0 (0 ppm), Formula C11H3ClF3N4S"
+323.93695	2259060	"Theoretical m/z 323.937683, Mass diff 0 (0 ppm), Formula C10H3Cl2F3N3S"
+325.93387	1344970
+331.97385	6333364	"Theoretical m/z 331.974097, Mass diff 0 (0.74 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-2H]+, Rule of HR False"
+333.97073	2126322	"Theoretical m/z 333.976177, Mass diff 0.005 (0 ppm), Formula C12H5Cl2F3N3O"
+347.94443	3028228	"Theoretical m/z 347.944556, Mass diff 0 (0.36 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C=2C(=CC(=CC=2Cl)C(F)F)Cl, Annotation [C11H6Cl2F2N4OS-2H]+, Rule of HR False"
+349.94128	2109411	"Theoretical m/z 349.940222, Mass diff 0.001 (3.02 ppm), SMILES N#CC1=NN(C(N)=C1S)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4S-2H]+, Rule of HR False"
+350.94784	12005144	"Theoretical m/z 350.948047, Mass diff 0 (0.59 ppm), SMILES N#CC1=NN(C(N)=C1S)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"
+351.95087	1640990
+352.94476	7928576
+354.94165	1534135
+366.9429	127051480	"Theoretical m/z 366.942951, Mass diff 0 (0.14 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4OS-H]+, Rule of HR True"
+367.9465	14381648
+368.93964	86149120
+369.94333	9944149
+370.93631	16368414
+371.94016	1816663
+419.94281	2215503
+421.94009	1400413
+
+NAME: Flufenacet
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1983.7
+PRECURSORMZ: 363.06549
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13F4N3O2S
+INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 54
+68.99458	2405859	"Theoretical m/z 68.994663, Mass diff 0 (1.2 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True"
+75.02289	1985338	"Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03851	825961	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+82.02126	448005	"Theoretical m/z 82.021679, Mass diff 0 (0 ppm), Formula H2F2N3"
+83.02909	2085901	"Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F"
+84.04432	758634	"Theoretical m/z 84.044389, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True"
+84.0933	817276	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+89.03849	422640	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05417	480702	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+94.02126	394571	"Theoretical m/z 94.02133, Mass diff 0 (0.75 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-2H]+, Rule of HR False"
+95.02906	4055182	"Theoretical m/z 95.029155, Mass diff 0 (1 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True"
+96.00546	4117724	"Theoretical m/z 96.005558, Mass diff 0 (1.02 ppm), SMILES FC(F)(F)C=N, Annotation [C2H2F3N-H]+, Rule of HR True"
+96.03686	932718	"Theoretical m/z 96.03698, Mass diff 0 (1.25 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F]+, Rule of HR False"
+97.04476	1788443	"Theoretical m/z 97.044805, Mass diff 0 (0.47 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F+H]+, Rule of HR True"
+109.04474	4147387	"Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F"
+110.03997	2356412	"Theoretical m/z 110.04005, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-H]+, Rule of HR True"
+111.04778	3086445	"Theoretical m/z 111.047875, Mass diff 0 (0.86 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN]+, Rule of HR False"
+112.05556	695240	"Theoretical m/z 112.0557, Mass diff 0 (1.25 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN+H]+, Rule of HR True"
+112.96658	820022	"Theoretical m/z 112.966729, Mass diff 0 (1.32 ppm), SMILES FC(F)(F)CS, Annotation [C2H3F3S-3H]+, Rule of HR True"
+113.03963	727568	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
+115.05412	453320	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06973	363704	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+121.03213	956484	"Theoretical m/z 121.032326, Mass diff 0 (0 ppm), Formula C4H9O2S"
+122.03992	19061436	"Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
+123.01628	29383642	"Theoretical m/z 123.01646, Mass diff 0 (1.46 ppm), SMILES FC(F)(F)C=NN=C, Annotation [C3H3F3N2-H]+, Rule of HR True"
+123.04766	17501984	"Theoretical m/z 123.047976, Mass diff 0 (0 ppm), Formula C4H11O2S"
+124.05554	7662666	"Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
+125.05897	445801
+128.98531	475652
+135.04771	1270796	"Theoretical m/z 135.047878, Mass diff 0 (1.25 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-4H]+, Rule of HR False"
+136.05559	25089632	"Theoretical m/z 136.055703, Mass diff 0 (0.83 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-3H]+, Rule of HR True"
+137.02699	5897100	"Theoretical m/z 137.027136, Mass diff 0 (1.07 ppm), SMILES O=CNC1=CC=C(F)C=C1, Annotation [C7H6FNO-2H]+, Rule of HR False"
+138.0348	3727725	"Theoretical m/z 138.034961, Mass diff 0 (1.17 ppm), SMILES O=CNC1=CC=C(F)C=C1, Annotation [C7H6FNO-H]+, Rule of HR True"
+138.07117	10043666	"Theoretical m/z 138.071354, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-H]+, Rule of HR True"
+139.0746	801008
+150.07127	1521058	"Theoretical m/z 150.071903, Mass diff 0 (0 ppm), Formula C9H9FN"
+151.04269	1699024	"Theoretical m/z 151.042792, Mass diff 0 (0.67 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-2H]+, Rule of HR False"
+151.07902	36125540
+152.05041	8870715	"Theoretical m/z 152.050617, Mass diff 0 (1.36 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True"
+153.09457	2215945	"Theoretical m/z 153.094834, Mass diff 0 (1.73 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN]+, Rule of HR False"
+154.98828	579110	"Theoretical m/z 154.988523, Mass diff 0 (1.57 ppm), SMILES FC(F)(F)C1=NN=CS1, Annotation [C3HF3N2S+H]+, Rule of HR True"
+169.97542	491365
+170.98326	973378	"Theoretical m/z 170.983442, Mass diff 0 (1.07 ppm), SMILES FC(F)(F)C1=NN=C(O)S1, Annotation [C3HF3N2OS+H]+, Rule of HR True"
+180.08177	534892
+182.98335	6314120	"Theoretical m/z 182.983448, Mass diff 0 (0.53 ppm), SMILES FC(F)(F)C1=NN=C(OC)S1, Annotation [C4H3F3N2OS-H]+, Rule of HR True"
+183.99114	766850
+184.97922	373121
+193.08958	535489
+194.09744	819553	"Theoretical m/z 194.097568, Mass diff 0 (0.66 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True"
+209.99423	3366347	"Theoretical m/z 209.994892, Mass diff 0 (0 ppm), Formula C5H3F3N3OS"
+210.97816	29692308	"Theoretical m/z 210.978366, Mass diff 0 (0.98 ppm), SMILES O=CCOC1=NN=C(C(F)(F)F)S1, Annotation [C5H3F3N2O2S-H]+, Rule of HR True"
+211.98164	1752375
+212.97389	1390811
+321.01868	655355
+
+NAME: Mefenacet
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2584.7
+PRECURSORMZ: 298.07681
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H14N2O2S
+INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 34
+77.03854	9911940	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04638	2854584	"Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05419	4362890	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+90.03384	1422298	"Theoretical m/z 90.033822, Mass diff 0 (0.2 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
+91.0542	13867099	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05754	1650893
+93.06986	1244081	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+96.00275	1172523
+103.05417	1019380	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.04942	4766652	"Theoretical m/z 104.049472, Mass diff 0 (0.5 ppm), SMILES N(=C)C1=CC=CC=C1, Annotation [C7H7N-H]+, Rule of HR True"
+105.05729	9626220	"Theoretical m/z 105.057303, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
+106.06509	9434674	"Theoretical m/z 106.065128, Mass diff 0 (0.36 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True"
+107.07289	3519172	"Theoretical m/z 107.072953, Mass diff 0 (0.59 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False"
+109.01062	4782282	"Theoretical m/z 109.010646, Mass diff 0 (0.24 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True"
+118.06502	5698128	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.08547	1620257	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.0807	19676182	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.10107	1713179	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+122.00579	1256957	"Theoretical m/z 122.005899, Mass diff 0 (0.89 ppm), SMILES NC1=CC=CC=C1S, Annotation [C6H7NS-3H]+, Rule of HR True"
+123.01362	1246112
+134.05994	3095284	"Theoretical m/z 134.060047, Mass diff 0 (0.8 ppm), SMILES O=CN(C1=CC=CC=C1)C, Annotation [C8H9NO-H]+, Rule of HR True"
+135.01358	949271
+136.02148	31541668	"Theoretical m/z 136.021543, Mass diff 0 (0.47 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS+H]+, Rule of HR True"
+137.02481	2533103
+138.01724	1434721
+147.06781	2978532	"Theoretical m/z 147.067862, Mass diff 0 (0.35 ppm), SMILES O=C(N(C1=CC=CC=C1)C)C, Annotation [C9H11NO-2H]+, Rule of HR False"
+148.07555	6143927	"Theoretical m/z 148.075687, Mass diff 0 (0.93 ppm), SMILES O=C(N(C1=CC=CC=C1)C)C, Annotation [C9H11NO-H]+, Rule of HR True"
+150.00072	2031417	"Theoretical m/z 150.000812, Mass diff 0 (0.61 ppm), SMILES OC2=NC1=CC=CC=C1S2, Annotation [C7H5NOS-H]+, Rule of HR True"
+151.00856	1882259
+164.01634	3960766	"Theoretical m/z 164.016468, Mass diff 0 (0.78 ppm), SMILES N=2C1=CC=CC=C1SC=2OC, Annotation [C8H7NOS-H]+, Rule of HR True"
+191.00372	2454418
+192.01122	93661608	"Theoretical m/z 192.011371, Mass diff 0 (0.79 ppm), SMILES O=CCOC2=NC1=CC=CC=C1S2, Annotation [C9H7NO2S-H]+, Rule of HR True"
+193.01466	9199599
+194.00702	4554545
+
+NAME: Methoprotryne
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2207.7
+PRECURSORMZ: 271.14609
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H21N5OS
+INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)NC1=NC(=NC(=N1)NCCCOC)SC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 56
+68.02429	3237640	"Theoretical m/z 68.024322, Mass diff 0 (0.46 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
+69.04467	1980843	"Theoretical m/z 69.044725, Mass diff 0 (0.79 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
+74.00584	1805669	"Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
+83.06033	1759297	"Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
+84.98547	1185018	"Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
+91.05421	1017056	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+99.00109	1916721	"Theoretical m/z 99.001146, Mass diff 0 (0.56 ppm), SMILES N=C(N=C)SC, Annotation [C3H6N2S-3H]+, Rule of HR True"
+103.03242	1646691	"Theoretical m/z 103.032446, Mass diff 0 (0.25 ppm), SMILES N=C(N=C)SC, Annotation [C3H6N2S+H]+, Rule of HR True"
+104.53618	1280731
+110.07122	1047715	"Theoretical m/z 110.071275, Mass diff 0 (0.5 ppm), SMILES N=CN=CNC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
+111.06647	2805160	"Theoretical m/z 111.067071, Mass diff 0 (0 ppm), Formula C4H7N4"
+116.0276	1452935	"Theoretical m/z 116.027691, Mass diff 0 (0.78 ppm), SMILES N=C(N=CN)SC, Annotation [C3H7N3S-H]+, Rule of HR True"
+123.06644	1248443	"Theoretical m/z 123.066527, Mass diff 0 (0.71 ppm), SMILES N=C(N=CN)NC(C)C, Annotation [C5H12N4-5H]+, Rule of HR True"
+124.06157	1225469
+125.06952	2271818
+141.02286	1564597	"Theoretical m/z 141.022937, Mass diff 0 (0.55 ppm), SMILES N1=CN=C(N=C1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True"
+142.04334	1918782	"Theoretical m/z 142.043344, Mass diff 0 (0.03 ppm), SMILES N=C(N=CNC(C)C)S, Annotation [C5H11N3S-3H]+, Rule of HR True"
+151.09773	1099862	"Theoretical m/z 151.097823, Mass diff 0 (0.62 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-5H]+, Rule of HR True"
+152.09303	1897605	"Theoretical m/z 152.093067, Mass diff 0 (0.24 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True"
+156.03372	7881362	"Theoretical m/z 156.033847, Mass diff 0 (0.82 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
+156.04629	3267294	"Theoretical m/z 156.046418, Mass diff 0 (0.82 ppm), SMILES N=1C=NC(=NC=1NC)SC, Annotation [C5H8N4S]+, Rule of HR False"
+157.04176	2238600	"Theoretical m/z 157.041672, Mass diff 0 (0.56 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S]+, Rule of HR False"
+158.04945	5333777	"Theoretical m/z 158.049498, Mass diff 0 (0.3 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S+H]+, Rule of HR True"
+167.03853	3476070	"Theoretical m/z 167.038598, Mass diff 0 (0.41 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-3H]+, Rule of HR True"
+167.11647	1715341	"Theoretical m/z 167.116547, Mass diff 0 (0.46 ppm), SMILES N1=CN=C(N=C1NC)NC(C)C, Annotation [C7H13N5]+, Rule of HR False"
+169.05418	3357100	"Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-H]+, Rule of HR True"
+170.04941	16538437	"Theoretical m/z 170.049488, Mass diff 0 (0.46 ppm), SMILES N=1C(=NC(=NC=1NC)SC)N, Annotation [C5H9N5S-H]+, Rule of HR True"
+171.05718	13720702	"Theoretical m/z 171.057313, Mass diff 0 (0.78 ppm), SMILES N=1C(=NC(=NC=1NC)SC)N, Annotation [C5H9N5S]+, Rule of HR False"
+172.06044	1454175
+180.12428	2188352	"Theoretical m/z 180.124363, Mass diff 0 (0.46 ppm), SMILES N1=CN=C(N=C1NCC)NC(C)C, Annotation [C8H15N5-H]+, Rule of HR True"
+182.0495	2520994	"Theoretical m/z 182.049493, Mass diff 0 (0.04 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True"
+184.06512	19747858	"Theoretical m/z 184.065143, Mass diff 0 (0.13 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-H]+, Rule of HR True"
+185.06847	1640332
+196.06514	10009453	"Theoretical m/z 196.065133, Mass diff 0 (0.03 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NC, Annotation [C7H13N5S-3H]+, Rule of HR True"
+197.08553	1393282	"Theoretical m/z 197.08554, Mass diff 0 (0.05 ppm), SMILES N(=CSC)C(=NCNC(C)C)NC, Annotation [C8H18N4S-5H]+, Rule of HR True"
+198.08072	16135952	"Theoretical m/z 198.080783, Mass diff 0 (0.32 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S-H]+, Rule of HR True"
+199.08856	5603662	"Theoretical m/z 199.088609, Mass diff 0 (0.24 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S]+, Rule of HR False"
+200.09634	12864764	"Theoretical m/z 200.096434, Mass diff 0 (0.47 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S+H]+, Rule of HR True"
+201.09956	1093345
+210.08072	1672255	"Theoretical m/z 210.080789, Mass diff 0 (0.33 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-3H]+, Rule of HR True"
+212.09636	25203208	"Theoretical m/z 212.096439, Mass diff 0 (0.37 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NC, Annotation [C8H15N5S-H]+, Rule of HR True"
+213.10429	16322186	"Theoretical m/z 213.104264, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NC, Annotation [C8H15N5S]+, Rule of HR False"
+214.07558	7220538	"Theoretical m/z 214.075702, Mass diff 0 (0.57 ppm), SMILES N=1C(=NC(=NC=1NCCCOC)S)N, Annotation [C7H13N5OS-H]+, Rule of HR True"
+224.09634	14646181	"Theoretical m/z 224.096444, Mass diff 0 (0.47 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCCC, Annotation [C9H17N5S-3H]+, Rule of HR True"
+225.09969	1583058
+226.11198	18376224	"Theoretical m/z 226.112095, Mass diff 0 (0.51 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCC, Annotation [C9H17N5S-H]+, Rule of HR True"
+227.11526	1665484
+238.11202	1754669	"Theoretical m/z 238.112642, Mass diff 0 (0 ppm), Formula C10H16N5S"
+240.12758	18078464	"Theoretical m/z 240.127735, Mass diff 0 (0.64 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCCC, Annotation [C10H19N5S-H]+, Rule of HR True"
+241.13609	4122948
+242.12337	1217556
+256.12244	99327616	"Theoretical m/z 256.122669, Mass diff 0 (0.89 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCCCOC, Annotation [C10H19N5OS-H]+, Rule of HR True"
+257.12598	8494043
+258.11822	3980798
+270.13815	1037804	"Theoretical m/z 270.138856, Mass diff 0 (0 ppm), Formula C11H20N5OS"
+271.14609	1697297	"Theoretical m/z 271.146119, Mass diff 0 (0.11 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCCCOC, Annotation [C11H21N5OS]+, Rule of HR False"
+
+NAME: Metribuzin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1876.1
+PRECURSORMZ: 214.0882
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H14N4OS
+INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C1=NN=C(N(C1=O)N)SC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 33
+67.05419	801538	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+69.0083	667030	"Theoretical m/z 69.00834, Mass diff 0 (0.58 ppm), SMILES O=CC=NN, Annotation [C2H4N2O-3H]+, Rule of HR True"
+69.06983	1162671	"Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True"
+74.00584	2005692	"Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
+81.06986	672590	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.06508	4658182	"Theoretical m/z 82.065125, Mass diff 0 (-0.54 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True"
+83.08547	697491	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+87.99635	1226043	"Theoretical m/z 87.996393, Mass diff 0 (0.48 ppm), SMILES N=C(NN)S, Annotation [CH5N3S-3H]+, Rule of HR True"
+89.01673	2175450	"Theoretical m/z 89.016796, Mass diff 0 (0.74 ppm), SMILES N=C(N)SC, Annotation [C2H6N2S-H]+, Rule of HR True"
+103.01981	1491654	"Theoretical m/z 103.019865, Mass diff 0 (0.54 ppm), SMILES N=C(NN)SC, Annotation [C2H7N3S-2H]+, Rule of HR False"
+108.0443	754066	"Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO"
+110.06	3538339	"Theoretical m/z 110.060037, Mass diff 0 (0.34 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True"
+111.06778	1006754	"Theoretical m/z 111.067862, Mass diff 0 (0.74 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-2H]+, Rule of HR False"
+114.03716	647022	"Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS"
+114.99599	2333842	"Theoretical m/z 114.996057, Mass diff 0 (0.58 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True"
+128.02757	2936982	"Theoretical m/z 128.028243, Mass diff 0 (0 ppm), Formula C4H6N3S"
+144.04634	5106646	"Theoretical m/z 144.04831, Mass diff 0.001 (0 ppm), Formula C6H10NOS"
+150.06609	720383	"Theoretical m/z 150.066186, Mass diff 0 (0.64 ppm), SMILES O=C1NC=NN=C1C(C)(C)C, Annotation [C7H11N3O-3H]+, Rule of HR True"
+151.07391	1992911
+152.08179	766927	"Theoretical m/z 152.081836, Mass diff 0 (0.3 ppm), SMILES O=C1NC=NN=C1C(C)(C)C, Annotation [C7H11N3O-H]+, Rule of HR True"
+153.04797	1845811	"Theoretical m/z 153.048644, Mass diff 0 (0 ppm), Formula C7H9N2S"
+154.0432	1285874	"Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S"
+170.07484	744977	"Theoretical m/z 170.07464, Mass diff 0 (1.18 ppm), SMILES N(N=C(N)SC)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True"
+171.06978	4384938	"Theoretical m/z 171.069894, Mass diff 0 (0.67 ppm), SMILES N(N=C(NN)S)=CC(C)(C)C, Annotation [C6H14N4S-3H]+, Rule of HR True"
+172.04121	682222
+182.03812	5648458	"Theoretical m/z 182.038263, Mass diff 0 (0.78 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)S, Annotation [C7H11N3OS-3H]+, Rule of HR True"
+183.0416	674473
+184.05385	626962	"Theoretical m/z 184.053913, Mass diff 0 (0.34 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)S, Annotation [C7H11N3OS-H]+, Rule of HR True"
+185.08546	1371681	"Theoretical m/z 185.085534, Mass diff 0 (0.4 ppm), SMILES N(N=C(NN)SC)=CC(C)(C)C, Annotation [C7H16N4S-3H]+, Rule of HR True"
+196.05399	825545	"Theoretical m/z 196.054458, Mass diff 0 (0 ppm), Formula C8H10N3OS"
+198.06944	59767564	"Theoretical m/z 198.069553, Mass diff 0 (0.57 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)SC, Annotation [C8H13N3OS-H]+, Rule of HR True"
+199.07274	7960546
+200.065	2721404
+
+NAME: Prometryn
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1894.1
+PRECURSORMZ: 241.13536
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5S
+INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)NC1=NC(=NC(=N1)SC)NC(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 55
+68.0243	4663041	"Theoretical m/z 68.024872, Mass diff 0 (0 ppm), Formula C2H2N3"
+69.04468	4885187	"Theoretical m/z 69.044725, Mass diff 0 (0.65 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
+74.00586	2434556	"Theoretical m/z 74.005893, Mass diff 0 (0.45 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
+83.06033	2455075	"Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
+84.98547	2802096	"Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
+91.05421	1435098	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.01961	1485381	"Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
+94.03994	3073549	"Theoretical m/z 94.040522, Mass diff 0 (0 ppm), Formula C4H4N3"
+95.03519	1454417	"Theoretical m/z 95.035771, Mass diff 0 (0 ppm), Formula C3H3N4"
+99.0011	1505298	"Theoretical m/z 99.001146, Mass diff 0 (0.46 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True"
+100.00895	1210374
+102.01202	1066587	"Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S"
+105.54401	7329300
+110.07125	4874787	"Theoretical m/z 110.071275, Mass diff 0 (0.23 ppm), SMILES N=C(N=C)NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
+111.0539	8469886
+112.06168	965425	"Theoretical m/z 112.06232, Mass diff 0 (0 ppm), Formula C3H6N5"
+116.02763	2652706	"Theoretical m/z 116.027691, Mass diff 0 (0.52 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
+117.04802	1787933	"Theoretical m/z 117.048644, Mass diff 0 (0 ppm), Formula C4H9N2S"
+125.08212	1553684	"Theoretical m/z 125.082177, Mass diff 0 (0.46 ppm), SMILES N=C(N=CN)NC(C)C, Annotation [C5H12N4-3H]+, Rule of HR True"
+127.00721	2344430	"Theoretical m/z 127.007293, Mass diff 0 (0.65 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True"
+136.06171	1044891	"Theoretical m/z 136.06232, Mass diff 0 (0 ppm), Formula C5H6N5"
+137.08211	1214460	"Theoretical m/z 137.082172, Mass diff 0 (0.45 ppm), SMILES N=1C=NC(=NC=1)NC(C)C, Annotation [C6H10N4-H]+, Rule of HR True"
+141.02283	1521055	"Theoretical m/z 141.022937, Mass diff 0 (0.76 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True"
+142.04332	5096922	"Theoretical m/z 142.043344, Mass diff 0 (0.17 ppm), SMILES N=C(N=CS)NC(C)C, Annotation [C5H11N3S-3H]+, Rule of HR True"
+143.03851	1509114	"Theoretical m/z 143.038587, Mass diff 0 (0.54 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S+H]+, Rule of HR True"
+151.09767	964083	"Theoretical m/z 151.097823, Mass diff 0 (1.01 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-5H]+, Rule of HR True"
+152.02762	2442048	"Theoretical m/z 152.028243, Mass diff 0 (0 ppm), Formula C6H6N3S"
+152.093	6106622	"Theoretical m/z 152.093067, Mass diff 0 (0.44 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True"
+153.10071	955094
+156.03369	4671796	"Theoretical m/z 156.033847, Mass diff 0 (1.01 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
+157.04161	5455114
+157.0542	1713158	"Theoretical m/z 157.054239, Mass diff 0 (0.25 ppm), SMILES N=C(N=C(N)NC(C)C)S, Annotation [C5H12N4S-3H]+, Rule of HR True"
+166.10872	3766818	"Theoretical m/z 166.108718, Mass diff 0 (0.01 ppm), SMILES N=C(N=C(N)NCC)NC(C)C, Annotation [C7H17N5-5H]+, Rule of HR True"
+167.11652	1286516
+169.05418	10233495	"Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-H]+, Rule of HR True"
+171.0566	874144
+182.04953	1008481	"Theoretical m/z 182.049493, Mass diff 0 (0.2 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True"
+183.0699	1001339	"Theoretical m/z 183.069889, Mass diff 0 (0.06 ppm), SMILES N1=CN=C(N=C1NC(C)C)SC, Annotation [C7H12N4S-H]+, Rule of HR True"
+184.06512	84709392	"Theoretical m/z 184.065143, Mass diff 0 (0.13 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-H]+, Rule of HR True"
+185.0854	11696520	"Theoretical m/z 185.085539, Mass diff 0 (0.75 ppm), SMILES N1=CN=C(N=C1NC(C)C)SC, Annotation [C7H12N4S+H]+, Rule of HR True"
+186.06079	3904119
+198.08076	5564978	"Theoretical m/z 198.080783, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S-H]+, Rule of HR True"
+199.08852	24254688
+200.09184	2267287
+201.08435	1064042
+208.15568	889841	"Theoretical m/z 208.156221, Mass diff 0 (0 ppm), Formula C10H18N5"
+210.08067	1173850	"Theoretical m/z 210.080789, Mass diff 0 (0.57 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-3H]+, Rule of HR True"
+224.09645	1131748	"Theoretical m/z 224.096991, Mass diff 0 (0 ppm), Formula C9H14N5S"
+226.11194	45646604	"Theoretical m/z 226.112095, Mass diff 0 (0.68 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)S)NC(C)C, Annotation [C9H17N5S-H]+, Rule of HR True"
+227.1151	4563683
+228.10759	2150186
+240.12764	5354142	"Theoretical m/z 240.128292, Mass diff 0 (0 ppm), Formula C10H18N5S"
+241.13536	64465888	"Theoretical m/z 241.13556, Mass diff 0 (0.83 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)SC)NC(C)C, Annotation [C10H19N5S]+, Rule of HR False"
+242.13878	7597421
+243.13116	2947180
+
+NAME: Propargite_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2426.8
+PRECURSORMZ: 350.15448
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H26O4S
+INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 44
+77.03854	779979	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05419	1498338	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+81.06986	1786534	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05419	2018316	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06987	244543	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.08548	845730	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+105.06986	793528	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04907	4399366	"Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05241	370940
+109.10114	332901	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+115.05417	793520	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06979	802699	"Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+118.07758	275263
+119.04905	421262	"Theoretical m/z 119.049142, Mass diff 0 (0.77 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
+121.0647	1076980	"Theoretical m/z 121.064792, Mass diff 0 (0.76 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-H]+, Rule of HR True"
+129.06976	267886	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.04909	1090078	"Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)CCC, Annotation [C9H12O-5H]+, Rule of HR True"
+132.05692	905429	"Theoretical m/z 132.056973, Mass diff 0 (0.4 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False"
+133.06473	508552	"Theoretical m/z 133.064798, Mass diff 0 (0.51 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
+134.07248	268502	"Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
+135.08029	23095322	"Theoretical m/z 135.080448, Mass diff 0 (1.17 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
+136.08368	2209862
+137.09599	316792	"Theoretical m/z 137.096098, Mass diff 0 (0.79 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O+H]+, Rule of HR True"
+145.0647	459215	"Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C1=CC=C(C=C1)C(C)C)C, Annotation [C10H14O-5H]+, Rule of HR True"
+149.09601	401605	"Theoretical m/z 149.096088, Mass diff 0 (0.52 ppm), SMILES OC1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True"
+150.10384	1511618
+161.09601	630059	"Theoretical m/z 161.096094, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True"
+173.09605	6407118	"Theoretical m/z 173.096099, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-5H]+, Rule of HR True"
+174.09938	769866
+175.11168	943601	"Theoretical m/z 175.111749, Mass diff 0 (0.39 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-3H]+, Rule of HR True"
+201.05788	455517	"Theoretical m/z 201.057987, Mass diff 0 (0.53 ppm), SMILES O=S(OCC#C)OC1CCCCC1, Annotation [C9H14O3S-H]+, Rule of HR True"
+215.14302	903595	"Theoretical m/z 215.143035, Mass diff 0 (0.07 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CCCCC, Annotation [C15H24O-5H]+, Rule of HR True"
+231.13788	1473476	"Theoretical m/z 231.137954, Mass diff 0 (0.32 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-5H]+, Rule of HR True"
+233.15349	412831	"Theoretical m/z 233.153604, Mass diff 0 (0.49 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-3H]+, Rule of HR True"
+246.16138	275709
+248.17697	1229712
+252.08124	308439
+257.22629	625929
+298.26538	1492759
+299.26819	279422
+335.1308	1240146	"Theoretical m/z 335.131158, Mass diff 0 (1.07 ppm), SMILES O=S(OCC#C)OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C18H26O4S-3H]+, Rule of HR True"
+336.13422	277221
+350.15448	1752990	"Theoretical m/z 350.154633, Mass diff 0 (0.44 ppm), SMILES O=S(OCC#C)OC2CCCCC2(OC1=CC=C(C=C1)C(C)(C)C), Annotation [C19H26O4S]+, Rule of HR False"
+351.15787	379100
+
+NAME: Propargite_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2429.5
+PRECURSORMZ: 350.15442
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H26O4S
+INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 38
+77.03853	2115179	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05419	3994768	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+81.06985	6227834	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05419	6013970	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06987	1057452	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.0855	1864389	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+103.05418	1119646	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06986	1985952	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04907	10050027	"Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05241	764883
+115.05418	1909072	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06979	2358374	"Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+118.07758	720160
+119.0491	1078581	"Theoretical m/z 119.049142, Mass diff 0 (0.35 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
+121.06471	2276538	"Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-H]+, Rule of HR True"
+129.06978	566676	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07765	536101
+131.04909	1976360	"Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)CCC, Annotation [C9H12O-5H]+, Rule of HR True"
+132.05692	1361339	"Theoretical m/z 132.056973, Mass diff 0 (0.4 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False"
+133.06476	1040249	"Theoretical m/z 133.064798, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
+134.07257	551605	"Theoretical m/z 134.072623, Mass diff 0 (0.39 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
+135.08029	49002268	"Theoretical m/z 135.080448, Mass diff 0 (1.17 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
+136.08368	4826461
+145.06471	975978	"Theoretical m/z 145.064788, Mass diff 0 (0.54 ppm), SMILES O(C1=CC=C(C=C1)C(C)C)C, Annotation [C10H14O-5H]+, Rule of HR True"
+149.09605	725338	"Theoretical m/z 149.096088, Mass diff 0 (0.26 ppm), SMILES OC1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True"
+150.10384	3189173
+161.09599	995348	"Theoretical m/z 161.096094, Mass diff 0 (0.64 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True"
+173.09607	11496317	"Theoretical m/z 173.096099, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-5H]+, Rule of HR True"
+174.09935	1474590
+175.11166	1373165	"Theoretical m/z 175.111749, Mass diff 0 (0.51 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-3H]+, Rule of HR True"
+201.05788	763159	"Theoretical m/z 201.057987, Mass diff 0 (0.53 ppm), SMILES O=S(OCC#C)OC1CCCCC1, Annotation [C9H14O3S-H]+, Rule of HR True"
+231.13791	3823428	"Theoretical m/z 231.137954, Mass diff 0 (0.19 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-5H]+, Rule of HR True"
+232.14111	578154
+233.15352	914475	"Theoretical m/z 233.153604, Mass diff 0 (0.36 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-3H]+, Rule of HR True"
+246.16122	689443
+248.17691	2648982
+335.13077	1641920	"Theoretical m/z 335.131158, Mass diff 0 (1.16 ppm), SMILES O=S(OCC#C)OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C18H26O4S-3H]+, Rule of HR True"
+350.15442	3318070	"Theoretical m/z 350.154633, Mass diff 0 (0.61 ppm), SMILES O=S(OCC#C)OC2CCCCC2(OC1=CC=C(C=C1)C(C)(C)C), Annotation [C19H26O4S]+, Rule of HR False"
+
+NAME: Thiofanox
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1214.2
+PRECURSORMZ: 216.09338
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H18N2O2S
+INCHIKEY: FZSVSABTBYGOQH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C(=NOC(=O)NC)CSC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 24
+75.02605	60416	"Theoretical m/z 75.026294, Mass diff 0 (3.26 ppm), SMILES CCSC, Annotation [C3H8S-H]+, Rule of HR True"
+77.0053	4178080	"Theoretical m/z 77.006111, Mass diff 0 (0 ppm), Formula C2H5OS"
+78.04639	203694	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.00215	264803
+79.05421	120473	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+87.02605	49081	"Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
+87.04398	46357	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+89.0385	85096	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+95.01586	1146694	"Theoretical m/z 95.016675, Mass diff 0 (0 ppm), Formula C2H7O2S"
+99.04394	55321	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
+103.05421	256537	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+119.05223	1899486	"Theoretical m/z 119.053061, Mass diff 0 (0 ppm), Formula C5H11OS"
+120.05181	108943
+121.0647	93105	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.04709	79867	"Theoretical m/z 123.047976, Mass diff 0 (0 ppm), Formula C4H11O2S"
+137.06277	311484	"Theoretical m/z 137.060255, Mass diff -0.003 (0 ppm), Formula C8H9O2"
+139.05409	46318	"Theoretical m/z 139.054124, Mass diff -0.001 (0 ppm), Formula C3H11N2O2S"
+147.08353	182780	"Theoretical m/z 147.084361, Mass diff 0 (0 ppm), Formula C7H15OS"
+161.09917	2048650	"Theoretical m/z 161.100011, Mass diff 0 (0 ppm), Formula C8H17OS"
+162.10258	255999
+163.09595	84577
+229.16202	45048
+326.96558	105184
+415.03626	53962
+
+NAME: Cyazofamid
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2429.8
+PRECURSORMZ: 324.04407
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H13ClN4O2S
+INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 65
+68.05757	30051
+72.08885	21557
+75.02291	44336	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+76.03074	24724	"Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+96.09329	68699	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
+98.0362	100837	"Theoretical m/z 98.035437, Mass diff -0.001 (0 ppm), Formula C3H4N3O"
+98.10448	52182
+101.05969	35187	"Theoretical m/z 101.059708, Mass diff 0 (-0.17 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True"
+102.04636	120422	"Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False"
+103.05417	590940	"Theoretical m/z 103.054223, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True"
+104.06197	159550	"Theoretical m/z 104.062048, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False"
+108.0113	2013884	"Theoretical m/z 108.011379, Mass diff 0 (0.73 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
+110.00713	82522
+126.03108	46272	"Theoretical m/z 126.032181, Mass diff 0.001 (0 ppm), Formula C3H9ClNO2"
+126.06741	71158	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
+137.01483	44300	"Theoretical m/z 137.015247, Mass diff 0 (3.04 ppm), SMILES C1=CC=C(C=C1)C=CCl, Annotation [C8H7Cl-H]+, Rule of HR True"
+144.05693	57114	"Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
+148.088	47403	"Theoretical m/z 148.087472, Mass diff -0.001 (0 ppm), Formula C8H10N3"
+148.12448	73111
+153.06973	30191	"Theoretical m/z 153.069227, Mass diff 0 (3.29 ppm), SMILES O=S(=O)(NCC)N(C)C, Annotation [C4H12N2O2S+H]+, Rule of HR True"
+154.9716	20188	"Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS"
+155.06027	239677	"Theoretical m/z 155.060378, Mass diff 0 (0.7 ppm), SMILES N#CCNCC1=CC=C(C=C1)C, Annotation [C10H12N2-5H]+, Rule of HR True"
+157.10114	38775	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+164.02603	206900	"Theoretical m/z 164.026147, Mass diff 0 (0.71 ppm), SMILES NC(=CCl)C1=CC=C(C=C1)C, Annotation [C9H10ClN-3H]+, Rule of HR True"
+165.06987	41795	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.02319	21663
+166.07762	74544	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+170.07248	39014
+179.0854	42134	"Theoretical m/z 179.082053, Mass diff -0.004 (0 ppm), Formula C9H11N2O2"
+181.06401	28108	"Theoretical m/z 181.063452, Mass diff 0.001 (3.08 ppm), SMILES N#CC1=NC=C(N1)C2=CC=C(C=C2)C, Annotation [C11H9N3-2H]+, Rule of HR False"
+181.0856	50782	"Theoretical m/z 181.085614, Mass diff -0.001 (0 ppm), Formula C5H14ClN4O"
+181.10103	72555	"Theoretical m/z 181.097703, Mass diff -0.004 (0 ppm), Formula C9H13N2O2"
+185.09599	65187	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
+185.13236	21304
+189.06988	45771	"Theoretical m/z 189.069774, Mass diff -0.001 (0 ppm), Formula C7H13N2O2S"
+191.00096	26266	"Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O"
+191.17926	30623
+192.09311	33802
+195.04706	62914	"Theoretical m/z 195.044604, Mass diff -0.003 (0 ppm), Formula C13H7O2"
+195.08011	21798
+199.04224	161760	"Theoretical m/z 199.042035, Mass diff -0.001 (0 ppm), Formula C4H12ClN4OS"
+200.04561	24380
+205.19524	31504
+210.99072	34650
+211.07527	27111	"Theoretical m/z 211.075049, Mass diff -0.001 (0 ppm), Formula C9H12ClN4"
+212.08301	50252	"Theoretical m/z 212.082387, Mass diff -0.001 (0 ppm), Formula C12H10N3O"
+214.09418	27395	"Theoretical m/z 214.098037, Mass diff 0.003 (0 ppm), Formula C12H12N3O"
+214.99512	20626	"Theoretical m/z 214.993353, Mass diff -0.002 (0 ppm), Formula C9H8ClO2S"
+216.0323	127328	"Theoretical m/z 216.032306, Mass diff 0 (0.03 ppm), SMILES N#CC1=NC(=C(N1)C2=CC=C(C=C2)C)Cl, Annotation [C11H8ClN3-H]+, Rule of HR True"
+217.04033	283370	"Theoretical m/z 217.040131, Mass diff 0 (0.92 ppm), SMILES N#CC1=NC(=C(N1)C2=CC=C(C=C2)C)Cl, Annotation [C11H8ClN3]+, Rule of HR False"
+217.19499	23481
+218.0293	271966	"Theoretical m/z 218.027574, Mass diff -0.002 (0 ppm), Formula C11H8NO2S"
+219.03726	79008
+219.13796	22666
+223.0972	45096	"Theoretical m/z 223.098371, Mass diff 0.001 (0 ppm), Formula C13H11N4"
+223.13254	31991
+227.07349	135972	"Theoretical m/z 227.069964, Mass diff -0.004 (0 ppm), Formula C9H12ClN4O"
+241.08882	35006	"Theoretical m/z 241.085614, Mass diff -0.004 (0 ppm), Formula C10H14ClN4O"
+255.12271	33345
+324.04407	507207	"Theoretical m/z 324.044221, Mass diff 0 (0.47 ppm), SMILES N#CC2=NC(=C(C1=CC=C(C=C1)C)N2S(=O)(=O)N(C)C)Cl, Annotation [C13H13ClN4O2S]+, Rule of HR False"
+341.01776	29535
+342.01791	27852
+355.06961	31833
+415.03693	20381
+429.08835	22286
+
+NAME: Ethiprole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2434.5
+PRECURSORMZ: 395.79877
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H9Cl2F3N4OS
+INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 268
+67.05418	8251	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+69.03342	17402	"Theoretical m/z 69.033493, Mass diff 0 (-1.06 ppm), SMILES CC(=C)C#[O+], Annotation [C4H5O]+, Rule of HR True"
+75.02291	36378	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03853	78164	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04638	17703	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.04977	5693
+80.06197	10146	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
+85.02835	11226
+88.05182	24016	"Theoretical m/z 88.051087, Mass diff -0.001 (0 ppm), Formula C2H6N3O"
+89.03852	24315	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+92.06199	13834	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06987	27387	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+93.94124	8717
+94.07764	26848	"Theoretical m/z 94.078051, Mass diff 0 (0 ppm), Formula C2H9FN3"
+95.0491	16742	"Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+96.05685	16645
+96.09328	12804
+97.06475	21584	"Theoretical m/z 97.064789, Mass diff 0 (-0.4 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+98.03619	34828	"Theoretical m/z 98.035437, Mass diff -0.001 (0 ppm), Formula C3H4N3O"
+99.04399	11154	"Theoretical m/z 99.04216, Mass diff -0.002 (0 ppm), Formula C3H6F3"
+99.9823	5766
+100.05171	16567	"Theoretical m/z 100.051087, Mass diff -0.001 (0 ppm), Formula C3H6N3O"
+100.12007	9856
+105.06985	31159	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04909	17709	"Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.0113	68506	"Theoretical m/z 108.00948, Mass diff -0.002 (0 ppm), Formula H5F3NS"
+108.09325	16361
+109.02848	8606
+109.06481	9484	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+110.03622	18730	"Theoretical m/z 110.035437, Mass diff -0.001 (0 ppm), Formula C4H4N3O"
+110.10894	16923
+112.05177	16815	"Theoretical m/z 112.051087, Mass diff -0.001 (0 ppm), Formula C4H6N3O"
+114.06749	43337	"Theoretical m/z 114.066737, Mass diff -0.001 (0 ppm), Formula C4H8N3O"
+114.53461	5719
+115.03888	12526	"Theoretical m/z 115.039303, Mass diff 0 (0 ppm), Formula C3H9F2S"
+115.05416	24575	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06194	17331	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+118.99783	10528	"Theoretical m/z 118.996689, Mass diff -0.002 (0 ppm), Formula C4H4FOS"
+120.05692	7537	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+121.06469	7929	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.04389	5804	"Theoretical m/z 123.043749, Mass diff -0.001 (0 ppm), Formula C2H8ClN4"
+123.11668	21205
+124.07568	9974	"Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
+124.12453	13749
+126.03115	7884
+127.05401	32892	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06192	34718	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+130.07761	37721	"Theoretical m/z 130.078051, Mass diff 0 (0 ppm), Formula C5H9FN3"
+132.09325	39481
+134.0361	23094	"Theoretical m/z 134.037267, Mass diff 0.001 (0 ppm), Formula C5H9ClNO"
+134.07246	32099	"Theoretical m/z 134.072965, Mass diff 0 (0 ppm), Formula C4H9FN3O"
+134.9926	10758	"Theoretical m/z 134.993685, Mass diff 0.001 (0 ppm), Formula CH3ClF3N2"
+136.08371	8576
+137.04169	16548	"Theoretical m/z 137.042496, Mass diff 0 (0 ppm), Formula C8H9S"
+137.13237	39172
+139.03882	10973	"Theoretical m/z 139.039303, Mass diff 0 (0 ppm), Formula C5H9F2S"
+139.05406	17928	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.0752	16400	"Theoretical m/z 139.07346, Mass diff -0.002 (0 ppm), Formula C6H10F3"
+139.14801	16844
+140.06166	14567	"Theoretical m/z 140.0624, Mass diff 0 (0 ppm), Formula C6H7FN3"
+141.06975	21894	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+143.01015	33076	"Theoretical m/z 143.01086, Mass diff 0 (0 ppm), Formula C7H2F3"
+143.08546	21197
+146.93822	5065	"Theoretical m/z 146.940445, Mass diff 0.002 (0 ppm), Formula C5HCl2O"
+147.08031	18727
+148.12456	11841
+149.02324	56941	"Theoretical m/z 149.023653, Mass diff 0 (0 ppm), Formula C6H7F2S"
+149.13238	56365
+150.06749	24260
+150.10379	14808
+152.06197	26659	"Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3"
+153.06972	18588	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.06023	64218	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+155.97936	13371	"Theoretical m/z 155.979849, Mass diff 0 (0 ppm), Formula C2H4ClFN3S"
+156.09329	13530
+156.96846	36715	"Theoretical m/z 156.96903, Mass diff 0 (0 ppm), Formula C4H4ClF2S"
+157.10106	34565
+159.08028	18398
+162.14023	19695
+163.14796	39454
+164.02594	5439	"Theoretical m/z 164.026702, Mass diff 0 (0 ppm), Formula C9H7ClN"
+164.15599	14829
+164.94885	8132	"Theoretical m/z 164.950106, Mass diff 0.001 (0 ppm), Formula CHClF3N2S"
+166.02309	12321	"Theoretical m/z 166.023508, Mass diff 0 (0 ppm), Formula C6H7ClF2N"
+166.07764	5619	"Theoretical m/z 166.078051, Mass diff 0 (0 ppm), Formula C8H9FN3"
+166.16708	5279
+167.0854	29937
+169.06473	10308	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
+169.19496	10286
+170.07246	18951	"Theoretical m/z 170.072965, Mass diff 0 (0 ppm), Formula C7H9FN3O"
+172.08806	6244	"Theoretical m/z 172.087472, Mass diff -0.001 (0 ppm), Formula C10H10N3"
+173.09592	19037
+174.02461	22540	"Theoretical m/z 174.024571, Mass diff -0.001 (0 ppm), Formula C3H7ClF2N3O"
+174.06746	14406
+174.10382	10168
+175.07527	16660	"Theoretical m/z 175.07346, Mass diff -0.002 (0 ppm), Formula C9H10F3"
+175.14809	37589
+176.15587	13358
+177.16364	8936
+177.97896	52324	"Theoretical m/z 177.979163, Mass diff 0 (1.14 ppm), SMILES FC(F)(F)C=1C=CC=C(C=1)Cl, Annotation [C7H4ClF3-2H]+, Rule of HR False"
+178.96464	5710	"Theoretical m/z 178.965756, Mass diff 0.001 (0 ppm), Formula C2H3ClF3N2S"
+179.03384	15450	"Theoretical m/z 179.034217, Mass diff 0 (0 ppm), Formula C7H9F2OS"
+179.08533	19592
+179.17928	14629
+180.07742	20150	"Theoretical m/z 180.074857, Mass diff -0.003 (0 ppm), Formula C6H9F3N3"
+180.09318	15418
+180.18265	6926
+180.4794	7547
+180.95323	6871	"Theoretical m/z 180.954713, Mass diff 0.001 (0 ppm), Formula C2H2Cl2F3N2"
+181.08574	18666	"Theoretical m/z 181.08895, Mass diff 0.003 (0 ppm), Formula C8H10FN4"
+181.19476	8153
+182.07149	22910	"Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
+183.06795	5529	"Theoretical m/z 183.068214, Mass diff 0 (0 ppm), Formula C7H8FN4O"
+183.08029	27543
+184.08815	10061	"Theoretical m/z 184.087472, Mass diff -0.001 (0 ppm), Formula C11H10N3"
+185.02661	22414	"Theoretical m/z 185.027492, Mass diff 0 (0 ppm), Formula C6H3F2N4O"
+185.09598	32856
+186.0074	13199	"Theoretical m/z 186.007956, Mass diff 0 (0 ppm), Formula CH8ClF3N3S"
+186.09935	14324
+189.06981	11576	"Theoretical m/z 189.071568, Mass diff 0.001 (0 ppm), Formula C12H10FO"
+189.16365	23566
+191.17926	24243
+191.48015	11399
+191.98204	30763	"Theoretical m/z 191.982232, Mass diff 0 (1 ppm), SMILES FC(F)(F)C=1C=CC(N)=C(C=1)Cl, Annotation [C7H5ClF3N-3H]+, Rule of HR True"
+193.19507	12843
+193.97964	15046	"Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN"
+195.04723	13025	"Theoretical m/z 195.048228, Mass diff 0 (0 ppm), Formula C8H5F2N4"
+195.08012	18293
+196.12466	19639
+196.98491	13065	"Theoretical m/z 196.986013, Mass diff 0.001 (0 ppm), Formula C3H6Cl2F3N2"
+197.09586	5694
+198.10362	12832
+200.10394	9185
+201.03508	20126	"Theoretical m/z 201.03547, Mass diff 0 (0 ppm), Formula C4H8ClF2N4O"
+201.09085	9123
+201.16367	6199
+203.98238	8865	"Theoretical m/z 203.982238, Mass diff 0 (0.7 ppm), SMILES FC(F)(F)C=1C=CC(NC)=C(C=1)Cl, Annotation [C8H7ClF3N-5H]+, Rule of HR True"
+205.47783	10370
+205.9794	14342	"Theoretical m/z 205.979752, Mass diff 0 (0 ppm), Formula C13HClN"
+209.08073	17976	"Theoretical m/z 209.082721, Mass diff 0.001 (0 ppm), Formula C12H9N4"
+209.13245	7875
+209.22617	6387
+210.10358	15653
+210.99071	11001	"Theoretical m/z 210.990828, Mass diff 0 (0 ppm), Formula C6H6ClF2N2S"
+212.08308	22801	"Theoretical m/z 212.082387, Mass diff -0.001 (0 ppm), Formula C12H10N3O"
+212.94784	141265	"Theoretical m/z 212.948017, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C1=CC(=CC(=C1)Cl)Cl, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
+214.94481	112472	"Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2"
+215.94792	6780
+216.94215	11851
+217.19514	15494
+218.02919	8369	"Theoretical m/z 218.029656, Mass diff 0 (0 ppm), Formula C8H7ClF2N3"
+220.04002	15624	"Theoretical m/z 220.04078, Mass diff 0 (0 ppm), Formula C9H9F3NS"
+220.12445	10841
+221.15289	12257
+223.13278	6041
+225.04279	34269
+225.11324	20629
+226.99532	16833	"Theoretical m/z 226.994886, Mass diff 0 (1.91 ppm), SMILES FC(F)C1=CC(=C(NN)C(=C1)Cl)Cl, Annotation [C7H6Cl2F2N2+H]+, Rule of HR True"
+227.12775	9056
+227.17941	5917
+227.95874	65902	"Theoretical m/z 227.958912, Mass diff 0 (0.75 ppm), SMILES FC(F)(F)C1=CC(=C(N)C(=C1)Cl)Cl, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
+228.09311	14137
+229.95586	40288	"Theoretical m/z 229.956429, Mass diff 0 (0 ppm), Formula C12H2Cl2N"
+230.13007	14369
+230.20316	12656
+230.93016	14276	"Theoretical m/z 230.93104, Mass diff 0 (0 ppm), Formula C3H2Cl2FN4OS"
+233.15356	13385
+234.08873	21180	"Theoretical m/z 234.084279, Mass diff -0.005 (0 ppm), Formula C12H10F2N3"
+235.0964	7907
+236.08307	8524
+238.09848	12764
+239.08525	9559
+240.11415	6509
+240.95404	47887	"Theoretical m/z 240.954172, Mass diff 0 (0.55 ppm), SMILES FC(F)(F)C1=CC(=C(NN)C(=C1)Cl)Cl, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
+241.089	12343	"Theoretical m/z 241.08895, Mass diff -0.001 (0 ppm), Formula C13H10FN4"
+241.19461	5302
+242.01894	10477	"Theoretical m/z 242.019964, Mass diff 0 (0 ppm), Formula C9H6F2N3OS"
+242.9514	26728	"Theoretical m/z 242.951678, Mass diff 0 (0 ppm), Formula C12HCl2N2"
+245.00656	6154	"Theoretical m/z 245.007506, Mass diff 0 (0 ppm), Formula C11F3N4"
+248.98863	8799	"Theoretical m/z 248.988936, Mass diff 0 (0 ppm), Formula C11H6ClN2OS"
+249.98798	6779
+252.96419	8271
+254.96953	117947	"Theoretical m/z 254.969812, Mass diff 0 (1.11 ppm), SMILES FC(F)(F)C1=CC(=C(NCN)C(=C1)Cl)Cl, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
+255.12251	7095
+255.9252	14483	"Theoretical m/z 255.920221, Mass diff -0.006 (0 ppm), Formula C7H2Cl2F2NOS"
+256.9667	73188	"Theoretical m/z 256.967328, Mass diff 0 (0 ppm), Formula C13H3Cl2N2"
+258.12503	11525
+258.96399	10241
+262.13477	8431
+262.96524	24757	"Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
+265.01968	21852	"Theoretical m/z 265.020237, Mass diff 0 (0 ppm), Formula C12H10ClN2OS"
+266.9989	13915	"Theoretical m/z 267.001583, Mass diff 0.002 (0 ppm), Formula C8H7Cl2F2N4"
+267.15839	5695
+268.05695	19740
+269.97833	7786
+271.24185	6069
+273.25738	15766
+276.28122	7082
+281.05102	14507
+281.17407	5387
+282.05014	7842
+283.24194	5694
+289.97601	40117	"Theoretical m/z 289.976655, Mass diff 0 (0 ppm), Formula C10H4ClF3N3S"
+290.29681	8170
+291.0669	29614
+291.30481	6004
+291.97293	11430
+292.07498	16999
+293.17426	5804
+299.06171	8419	"Theoretical m/z 299.057827, Mass diff -0.004 (0 ppm), Formula C12H10F3N4S"
+301.01419	29016	"Theoretical m/z 301.013769, Mass diff -0.001 (0 ppm), Formula C8H9ClF3N4OS"
+303.01135	10693	"Theoretical m/z 303.012007, Mass diff 0.001 (2.17 ppm), SMILES O=S(C1=CN(N=C1C)C2=C(C=CC=C2Cl)Cl)CC, Annotation [C12H12Cl2N2OS+H]+, Rule of HR True"
+304.31116	6187
+314.29718	14867
+314.97134	61315	"Theoretical m/z 314.971904, Mass diff 0 (0 ppm), Formula C11H3ClF3N4S"
+316.98697	68774	"Theoretical m/z 316.987554, Mass diff 0 (0 ppm), Formula C11H5ClF3N4S"
+318.05374	33849
+318.32812	23101
+318.98297	17041
+319.05713	11382
+323.86356	7073
+323.93741	5356	"Theoretical m/z 323.937683, Mass diff 0 (0 ppm), Formula C10H3Cl2F3N3S"
+324.98657	26952
+325.04703	7858
+326.04077	12746
+327.04462	8936
+328.96188	5581	"Theoretical m/z 328.963207, Mass diff 0.001 (4.04 ppm), SMILES N#CC1=NN(C=C1S(=O)C)C=2C=CC(=CC=2Cl)C(F)(F)F, Annotation [C12H7ClF3N3OS-4H]+, Rule of HR False"
+331.97388	15146
+332.99124	13839
+343.01477	13421
+344.34369	11228
+344.97595	14924
+346.35904	5398
+348.01459	11585
+348.95126	7209	"Theoretical m/z 348.952381, Mass diff 0.001 (3.21 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=C(C=C(C=C2Cl)C(F)F)Cl, Annotation [C11H6Cl2F2N4OS-H]+, Rule of HR True"
+350.94784	78527	"Theoretical m/z 350.949363, Mass diff 0.002 (4.34 ppm), SMILES O=S(C(=CNC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"
+351.9556	130410	"Theoretical m/z 351.957188, Mass diff 0.002 (4.51 ppm), SMILES O=S(C(=CNC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)CC)CC, Annotation [C13H14Cl2F3NOS-7H]+, Rule of HR True"
+352.94449	70746
+353.95276	68200
+355.06955	19875
+355.94995	17639
+366.94287	503779	"Theoretical m/z 366.942951, Mass diff 0 (0.22 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4OS-H]+, Rule of HR True"
+367.95023	107553
+368.93976	306247
+369.94724	60288
+370.93658	67303
+374.94784	13049	"Theoretical m/z 374.948582, Mass diff 0 (0 ppm), Formula C13H4Cl2F3N4S"
+375.03299	8405
+379.987	73639
+380.9902	9782
+381.98355	74322
+382.97382	8376	"Theoretical m/z 382.974256, Mass diff 0 (1.14 ppm), SMILES N#CC1=NN(C(N)=C1S(=O)C)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl, Annotation [C12H7Cl2F3N4OS+H]+, Rule of HR True"
+387.04834	18275
+388.96353	6253
+391.96817	9891
+393.80261	5670
+393.95337	15791
+395.79877	5074
+400.98456	16383
+404.05106	8681
+405.05951	37246
+406.06262	6070
+417.97055	5182
+461.96039	20288
+511.957	14056
+512.94397	30264
+513.95032	8412
+593.14746	5786
+
+NAME: Pyridaben
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2723.8
+PRECURSORMZ: 364.13681
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25ClN2OS
+INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 26
+91.05423	15805347	"Theoretical m/z 91.054226, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+104.06203	3091632	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06988	32289046	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07323	2759501
+107.0855	3402150	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+115.05421	12360427	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06203	4112411	"Theoretical m/z 116.062054, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
+117.06982	35381592	"Theoretical m/z 117.069879, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+118.07314	3237754
+119.0855	40019084	"Theoretical m/z 119.085529, Mass diff 0 (0.24 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
+120.08884	3391971
+128.06198	2307975	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06978	2457736	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08551	10867861	"Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+132.09331	16957646	"Theoretical m/z 132.093344, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
+133.09668	2190573
+145.1012	4439682	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.11674	201206656	"Theoretical m/z 147.116825, Mass diff 0 (0.58 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
+148.11998	22855752
+217.01971	5143012	"Theoretical m/z 217.019687, Mass diff 0 (0.1 ppm), SMILES O=C1C(=C(C=NN1C(C)C)SC)Cl, Annotation [C8H11ClN2OS-H]+, Rule of HR True"
+308.07434	6999645
+309.08221	30285038	"Theoretical m/z 309.082289, Mass diff 0 (0.25 ppm), SMILES O=C1NN=CC(=C1Cl)SCC2=CC=C(C=C2)C(C)(C)C, Annotation [C15H17ClN2OS+H]+, Rule of HR True"
+310.08536	7027391
+311.07904	10965325
+364.13681	6205225	"Theoretical m/z 364.137055, Mass diff 0 (0.67 ppm), SMILES O=C1C(=C(C=NN1C(C)(C)C)SCC2=CC=C(C=C2)C(C)(C)C)Cl, Annotation [C19H25ClN2OS]+, Rule of HR False"
+366.13388	2148228
+
+NAME: Thiabendazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2074.2
+PRECURSORMZ: 201.03538
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H7N3S
+INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 26
+83.99023	286339	"Theoretical m/z 83.990245, Mass diff 0 (0.18 ppm), SMILES N=1C=CSC=1, Annotation [C3H3NS-H]+, Rule of HR True"
+85.10114	313117
+90.03381	783227	"Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC=1C=CC=CC=1, Annotation [C6H7N-3H]+, Rule of HR True"
+91.05419	405700	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.062	289787
+103.05416	890463	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+111.00108	451105	"Theoretical m/z 111.001148, Mass diff 0 (0.61 ppm), SMILES N=CC=1N=CSC=1, Annotation [C4H4N2S-H]+, Rule of HR True"
+120.00273	260949
+129.04462	1976297	"Theoretical m/z 129.044717, Mass diff 0 (0.75 ppm), SMILES N=1C2=CC=CC=C2(NC=1C), Annotation [C8H8N2-3H]+, Rule of HR True"
+130.05249	3026370
+131.08543	250161
+134.00577	249516	"Theoretical m/z 134.006445, Mass diff 0 (0 ppm), Formula C7H4NS"
+142.05249	568322
+143.08545	439695
+146.00581	546244	"Theoretical m/z 146.006445, Mass diff 0 (0 ppm), Formula C8H4NS"
+147.01358	395850
+147.08031	407355
+156.05543	247921	"Theoretical m/z 156.055627, Mass diff 0 (1.26 ppm), SMILES N(=C)CC1=NC2=CC=CC=C2(N1), Annotation [C9H9N3-3H]+, Rule of HR True"
+173.01685	1079083	"Theoretical m/z 173.016794, Mass diff 0 (0.33 ppm), SMILES N1=C(C=CS)NC2=CC=CC=C12, Annotation [C9H8N2S-3H]+, Rule of HR True"
+174.02457	24686134
+175.02783	2623701
+176.02028	1179335
+200.02763	478625	"Theoretical m/z 200.028243, Mass diff 0 (0 ppm), Formula C10H6N3S"
+201.03538	22162788	"Theoretical m/z 201.035523, Mass diff 0 (0.71 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3(N2), Annotation [C10H7N3S]+, Rule of HR False"
+202.03867	2508878
+203.03108	1102010
+
+NAME: Tricyclazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2214.6
+PRECURSORMZ: 189.0354
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H7N3S
+INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C2C(=CC=C1)SC3=NN=CN23
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 38
+68.97929	132151	"Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS"
+77.03853	166212	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04639	143880	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+81.98711	116148
+84.00279	162648
+89.03853	225323	"Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.03382	193373	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
+92.062	342648
+94.99494	128163	"Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
+95.0491	136932
+103.05415	133537	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+108.00272	206245
+109.01059	392284	"Theoretical m/z 109.010646, Mass diff 0 (0.52 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True"
+118.05244	1260426	"Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
+119.99023	155623	"Theoretical m/z 119.990795, Mass diff 0 (0 ppm), Formula C6H2NS"
+121.01054	536411	"Theoretical m/z 121.010644, Mass diff 0 (0.86 ppm), SMILES C1=CC(=CC(=C1)S)C, Annotation [C7H8S-3H]+, Rule of HR True"
+121.0647	372590
+122.00577	325165	"Theoretical m/z 122.006445, Mass diff 0 (0 ppm), Formula C6H4NS"
+131.07291	275310
+131.08545	207716
+132.08073	131971
+134.00577	489349	"Theoretical m/z 134.005899, Mass diff 0 (0.96 ppm), SMILES C1=CC=C2C(=C1)NCS2, Annotation [C7H7NS-3H]+, Rule of HR True"
+135.01358	2071023
+136.02147	410656	"Theoretical m/z 136.021549, Mass diff 0 (0.58 ppm), SMILES C1=CC=C2C(=C1)NCS2, Annotation [C7H7NS-H]+, Rule of HR True"
+137.00943	179777
+147.00099	490442	"Theoretical m/z 147.001138, Mass diff 0 (1.01 ppm), SMILES N=C2NC1=CC=CC=C1S2, Annotation [C7H6N2S-3H]+, Rule of HR True"
+161.01671	5690436	"Theoretical m/z 161.016794, Mass diff 0 (0.52 ppm), SMILES N=C2NC1=C(C=CC=C1S2)C, Annotation [C8H8N2S-3H]+, Rule of HR True"
+162.02444	3856141
+163.0124	253311
+163.0278	508972
+164.02029	272237
+180.03508	1148344
+189.0354	11099582	"Theoretical m/z 189.035523, Mass diff 0 (0.65 ppm), SMILES N=1N=C3N(C=1)C2=C(C=CC=C2S3)C, Annotation [C9H7N3S]+, Rule of HR False"
+190.03871	1110574
+191.03117	498743
+221.08437	118639
+225.04279	116388
+429.08874	158445
+
+NAME: Simetryn
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1890.9
+PRECURSORMZ: 213.104
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H15N5S
+INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCNC1=NC(=NC(=N1)SC)NCC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 50
+68.02428	5301770	"Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
+69.04464	1326294	"Theoretical m/z 69.044725, Mass diff 0 (1.23 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
+71.0603	1538445	"Theoretical m/z 71.060375, Mass diff 0 (1.05 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True"
+74.00583	1437002	"Theoretical m/z 74.005893, Mass diff 0 (0.86 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
+84.98544	2908110	"Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
+91.52832	1749181
+93.01952	1264586	"Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
+96.05552	7523309	"Theoretical m/z 96.05562, Mass diff 0 (1.04 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.06334	1806246
+99.00104	1700794	"Theoretical m/z 99.001146, Mass diff 0 (1.07 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True"
+100.00885	1178503
+103.03235	3063134	"Theoretical m/z 103.032446, Mass diff 0 (0.93 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True"
+111.06641	4029178	"Theoretical m/z 111.066522, Mass diff 0 (1.01 ppm), SMILES N=C(N=CN)NCC, Annotation [C4H10N4-3H]+, Rule of HR True"
+113.01662	1213284	"Theoretical m/z 113.016791, Mass diff 0 (1.52 ppm), SMILES N(=CS)CNCC, Annotation [C4H10N2S-5H]+, Rule of HR True"
+115.05412	845794
+122.07105	1383820	"Theoretical m/z 122.071822, Mass diff 0 (0 ppm), Formula C6H8N3"
+123.06634	3063608	"Theoretical m/z 123.066524, Mass diff 0 (1.5 ppm), SMILES N=1C=NC(=NC=1)NCC, Annotation [C5H8N4-H]+, Rule of HR True"
+124.08672	1066547	"Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3"
+128.02753	3319334	"Theoretical m/z 128.027693, Mass diff 0 (1.27 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True"
+137.08205	3039108	"Theoretical m/z 137.082721, Mass diff 0 (0 ppm), Formula C6H9N4"
+138.07727	6431748	"Theoretical m/z 138.077427, Mass diff 0 (1.13 ppm), SMILES N1=CN=C(N=C1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
+139.08507	2567809
+140.0929	1579200	"Theoretical m/z 140.093077, Mass diff 0 (1.26 ppm), SMILES N1=CN=C(N=C1N)NCC, Annotation [C5H9N5+H]+, Rule of HR True"
+142.03067	1518133
+149.08202	1086193	"Theoretical m/z 149.082721, Mass diff 0 (0 ppm), Formula C7H9N4"
+152.09294	5008555	"Theoretical m/z 152.093067, Mass diff 0 (0.83 ppm), SMILES N1=CN=C(N=C1NC)NCC, Annotation [C6H11N5-H]+, Rule of HR True"
+153.0963	877431
+155.03839	22592358	"Theoretical m/z 155.038593, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1NCC)S, Annotation [C5H8N4S-H]+, Rule of HR True"
+156.03352	2989869	"Theoretical m/z 156.033847, Mass diff 0 (2.1 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
+157.0415	2777219
+166.10864	1246894	"Theoretical m/z 166.108722, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=NC=1NCC)NCC, Annotation [C7H13N5-H]+, Rule of HR True"
+167.11642	4123798
+170.04933	23396956	"Theoretical m/z 170.049488, Mass diff 0 (0.93 ppm), SMILES N1=C(N=C(N=C1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True"
+171.05255	2236695
+171.06961	1136092	"Theoretical m/z 171.069899, Mass diff 0 (1.69 ppm), SMILES N1=CN=C(N=C1NCC)SC, Annotation [C6H10N4S+H]+, Rule of HR True"
+172.0451	1037854
+175.1116	1430070
+177.09084	1533774
+180.12419	3837925	"Theoretical m/z 180.12492, Mass diff 0 (0 ppm), Formula C8H14N5"
+185.07282	11778116
+186.07616	809268
+189.12718	1546306
+196.07754	1672238
+198.08061	12631119	"Theoretical m/z 198.080783, Mass diff 0 (0.88 ppm), SMILES N=1C(=NC(=NC=1NCC)S)NCC, Annotation [C7H13N5S-H]+, Rule of HR True"
+205.08585	2464707
+212.09633	7568302	"Theoretical m/z 212.096991, Mass diff 0 (0 ppm), Formula C8H14N5S"
+213.10403	80881376	"Theoretical m/z 213.104264, Mass diff 0 (1.1 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)NCC, Annotation [C8H15N5S]+, Rule of HR False"
+214.10725	8063588
+215.09985	3856621
+217.15849	1351020
+
+NAME: Sulfentrazone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2507.8
+PRECURSORMZ: 385.98114
+PRECURSORTYPE: [M-CH3]+.
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H10Cl2F2N4O3S
+INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 115
+71.08549	557891	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+74.00361	467181	"Theoretical m/z 74.003671, Mass diff 0 (0.82 ppm), SMILES O=CNCF, Annotation [C2H4FNO-3H]+, Rule of HR True"
+75.01029	375950
+76.01815	814341
+78.9848	306842	"Theoretical m/z 78.984829, Mass diff 0 (0.36 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True"
+84.98387	344800	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+85.10115	815174
+85.97912	381334	"Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN"
+88.0181	527646	"Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
+92.03059	1192734	"Theoretical m/z 92.030633, Mass diff 0 (0.47 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
+96.98393	821851	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.97919	304365	"Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
+98.98082	278786
+99.11675	237546
+101.0134	1694055	"Theoretical m/z 101.013973, Mass diff 0 (0 ppm), Formula C6HN2"
+103.02903	1113800	"Theoretical m/z 103.029623, Mass diff 0 (0 ppm), Formula C6H3N2"
+106.94493	390109	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+108.94192	257934
+109.97916	4839002	"Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
+110.98692	699361	"Theoretical m/z 110.987377, Mass diff 0 (0 ppm), Formula HClFN4"
+111.97617	1977182	"Theoretical m/z 111.976558, Mass diff 0 (0 ppm), Formula C2HClF2N"
+112.98998	978263	"Theoretical m/z 112.990651, Mass diff 0 (0 ppm), Formula C4H2ClN2"
+114.03377	250977	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
+114.0675	251516	"Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
+114.98707	260878
+118.94502	297177	"Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2"
+122.99956	234495	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+123.99484	1358908	"Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN"
+125.99178	691132	"Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N"
+125.99784	256749	"Theoretical m/z 125.997989, Mass diff 0 (0 ppm), Formula C8NO"
+127.98965	659915	"Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO"
+133.95581	271801	"Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N"
+136.99004	4692307	"Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2"
+137.99785	840082	"Theoretical m/z 137.997989, Mass diff 0 (0 ppm), Formula C9NO"
+138.98704	2299269	"Theoretical m/z 138.987457, Mass diff 0 (0 ppm), Formula C3H2ClF2N2"
+139.0056	657030	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+139.99486	272110	"Theoretical m/z 139.994795, Mass diff -0.001 (0 ppm), Formula C6F2NO"
+145.10109	634058
+145.9558	7225264	"Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N"
+146.95914	443818
+147.95279	4636786	"Theoretical m/z 147.953236, Mass diff 0 (0 ppm), Formula C2H2Cl2F2N"
+148.95618	265820
+149.9499	717142
+155.00055	1507119	"Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"
+156.99768	528836	"Theoretical m/z 156.99842, Mass diff 0 (0 ppm), Formula C4H2FN4S"
+157.95578	1403172	"Theoretical m/z 157.95588, Mass diff 0 (0.64 ppm), SMILES NC1=CC=C(C=C1Cl)Cl, Annotation [C6H5Cl2N-3H]+, Rule of HR True"
+158.96352	355881	"Theoretical m/z 158.963706, Mass diff 0 (1.17 ppm), SMILES NC1=CC=C(C=C1Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False"
+159.95282	1085888	"Theoretical m/z 159.953236, Mass diff 0 (0 ppm), Formula C3H2Cl2F2N"
+160.96675	545598	"Theoretical m/z 160.967328, Mass diff 0 (0 ppm), Formula C5H3Cl2N2"
+161.95	246596
+162.96384	250520	"Theoretical m/z 162.964135, Mass diff 0 (0 ppm), Formula C2H3Cl2F2N2"
+163.96631	1101126	"Theoretical m/z 163.966994, Mass diff 0 (0 ppm), Formula C5H4Cl2NO"
+164.98502	255610	"Theoretical m/z 164.985565, Mass diff 0 (0 ppm), Formula C7H2ClN2O"
+165.96341	699001	"Theoretical m/z 165.963801, Mass diff 0 (0 ppm), Formula C2H4Cl2F2NO"
+172.96674	2491820	"Theoretical m/z 172.966775, Mass diff 0 (0.2 ppm), SMILES NC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C6H6Cl2N2-3H]+, Rule of HR True"
+173.95081	1595730	"Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
+174.96374	1689243	"Theoretical m/z 174.964135, Mass diff 0 (0 ppm), Formula C3H3Cl2F2N2"
+175.94777	1120210	"Theoretical m/z 175.94815, Mass diff 0 (0 ppm), Formula C3H2Cl2F2NO"
+176.96092	248892
+178.01657	6155245	"Theoretical m/z 178.0172, Mass diff 0 (0 ppm), Formula C8H5ClN3"
+179.01999	646880
+180.01358	2114838	"Theoretical m/z 180.014006, Mass diff 0 (0 ppm), Formula C5H5ClF2N3"
+181.00362	628545	"Theoretical m/z 181.003802, Mass diff 0 (0 ppm), Formula C10HN2O2"
+182.01148	277548
+186.98238	5131920	"Theoretical m/z 186.982979, Mass diff 0 (0 ppm), Formula C7H5Cl2N2"
+187.98567	383368
+188.97934	3252378	"Theoretical m/z 188.979785, Mass diff 0 (0 ppm), Formula C4H5Cl2F2N2"
+189.9826	256943
+190.97633	587316
+198.94594	3046364	"Theoretical m/z 198.946044, Mass diff 0 (0.52 ppm), SMILES O=CNC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True"
+199.94919	241638
+200.94299	2398566	"Theoretical m/z 200.943399, Mass diff 0 (0 ppm), Formula C4HCl2F2N2O"
+202.93988	576414
+213.99322	1387255	"Theoretical m/z 213.993326, Mass diff 0 (0.49 ppm), SMILES N(=CC)NC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C8H9Cl2N3-3H]+, Rule of HR True"
+215.99042	858295	"Theoretical m/z 215.990684, Mass diff 0 (0 ppm), Formula C5H6Cl2F2N3"
+216.98328	490816	"Theoretical m/z 216.983301, Mass diff 0 (0.09 ppm), SMILES O=S(=O)(NC=1C=CC(=C(N)C=1)Cl)C, Annotation [C7H9ClN2O2S-3H]+, Rule of HR True"
+221.02246	250865	"Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O"
+231.00066	346234	"Theoretical m/z 231.001583, Mass diff 0 (0 ppm), Formula C5H7Cl2F2N4"
+232.00847	530671	"Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O"
+245.96315	616764	"Theoretical m/z 245.96372, Mass diff 0 (0 ppm), Formula C8H3Cl2FN3O"
+247.96014	365032	"Theoretical m/z 247.961781, Mass diff 0.001 (0 ppm), Formula C11F2NO2S"
+251.95207	305997	"Theoretical m/z 251.952155, Mass diff 0 (0.34 ppm), SMILES O=S(=O)(NC1=CC(N)=C(C=C1Cl)Cl)C, Annotation [C7H8Cl2N2O2S-2H]+, Rule of HR False"
+256.99869	427981	"Theoretical m/z 256.999134, Mass diff 0 (1.73 ppm), SMILES O=C1NC(=NN1C=2C=C(N)C(=CC=2Cl)Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True"
+258.99606	266725	"Theoretical m/z 258.996498, Mass diff 0 (0 ppm), Formula C6H7Cl2F2N4O"
+271.01907	4715930	"Theoretical m/z 271.019281, Mass diff 0 (0.78 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C=CC=2Cl, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True"
+272.02734	2959829
+273.03494	4099662	"Theoretical m/z 273.034931, Mass diff 0 (0.03 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C=CC=2Cl, Annotation [C10H9ClF2N4O-H]+, Rule of HR True"
+274.02457	1122038	"Theoretical m/z 274.022857, Mass diff -0.002 (0 ppm), Formula C7H11ClF2N3O2S"
+275.03189	857777
+279.98496	4794666	"Theoretical m/z 279.98506, Mass diff 0 (0.36 ppm), SMILES O=C1N(N=CN1C(F)F)C=2C=CC(=CC=2Cl)Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True"
+280.9888	427252
+281.98203	2874380
+283.979	478401
+286.98956	4326134	"Theoretical m/z 286.989709, Mass diff 0 (0.52 ppm), SMILES O=C1N(N=C(N1CF)C)C=2C=C(N)C(=CC=2Cl)Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True"
+287.99268	405755
+288.98657	2908341	"Theoretical m/z 288.985933, Mass diff -0.001 (0 ppm), Formula C10H5Cl2F2N4"
+290.98346	467758
+306.99579	21881936	"Theoretical m/z 306.99596, Mass diff 0 (0.55 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C(=CC=2Cl)Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True"
+307.99905	2078694
+308.9928	14066273
+309.996	1381040
+310.98984	2206302
+351.0123	22597466	"Theoretical m/z 351.01247, Mass diff 0 (0.48 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C=CC=2Cl)NS(=O)(=O)C, Annotation [C11H11ClF2N4O3S-H]+, Rule of HR True"
+352.01611	2520145
+353.009	7790466	"Theoretical m/z 353.001977, Mass diff -0.008 (0 ppm), Formula C11H9Cl2F2N4O3"
+354.01285	904334
+355.00388	267200
+366.98288	780087	"Theoretical m/z 366.982929, Mass diff 0 (0.13 ppm), SMILES O=C1N(N=C(N1CF)C)C=2C=C(NS(=O)(=O)C)C(=CC=2Cl)Cl, Annotation [C11H11Cl2FN4O3S-H]+, Rule of HR True"
+368.97964	505497	"Theoretical m/z 368.979133, Mass diff -0.001 (0 ppm), Formula C11H9Cl2F2N4O2S"
+385.98114	17642018
+386.98474	2038962
+387.978	11793421
+388.98175	1338176
+389.97461	2120071
+390.9787	239391
+
+NAME: Terbutryn
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1927.7
+PRECURSORMZ: 241.13538
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5S
+INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 49
+68.0243	4461782	"Theoretical m/z 68.024322, Mass diff 0 (0.32 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
+74.00584	1426732	"Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
+83.06033	3592268	"Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
+84.98545	2040934	"Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
+93.01958	775791	"Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
+96.05557	4506557	"Theoretical m/z 96.05562, Mass diff 0 (0.52 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+99.00108	1263502	"Theoretical m/z 99.001146, Mass diff 0 (0.66 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True"
+102.01202	1112117	"Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S"
+105.54403	1785861
+110.0461	807859	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+111.05392	7212473
+112.07424	930284
+113.0557	1330194
+115.05418	790202	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.02765	1973695	"Theoretical m/z 116.027691, Mass diff 0 (0.35 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
+127.00722	1417881	"Theoretical m/z 127.007293, Mass diff 0 (0.57 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True"
+128.0276	2973641	"Theoretical m/z 128.027693, Mass diff 0 (0.72 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True"
+131.0637	828445	"Theoretical m/z 131.063739, Mass diff 0 (0.3 ppm), SMILES N(=CSC)CNCC, Annotation [C5H12N2S-H]+, Rule of HR True"
+136.0869	5352872	"Theoretical m/z 136.087472, Mass diff 0 (0 ppm), Formula C7H10N3"
+138.07736	3666612	"Theoretical m/z 138.077427, Mass diff 0 (0.48 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
+139.08518	2800551
+142.03075	1895140
+151.09781	914941	"Theoretical m/z 151.097828, Mass diff 0 (0.12 ppm), SMILES N=1C=NC(=NC=1)NC(C)(C)C, Annotation [C7H12N4-H]+, Rule of HR True"
+152.09302	3772217	"Theoretical m/z 152.093062, Mass diff 0 (0.28 ppm), SMILES N=C(N=C(N)N)NC(C)(C)C, Annotation [C6H15N5-5H]+, Rule of HR True"
+153.11337	1983339	"Theoretical m/z 153.113478, Mass diff 0 (0.7 ppm), SMILES N=1C=NC(=NC=1)NC(C)(C)C, Annotation [C7H12N4+H]+, Rule of HR True"
+156.03372	6056552	"Theoretical m/z 156.033847, Mass diff 0 (0.82 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
+156.05887	1058112	"Theoretical m/z 156.058999, Mass diff 0 (0.83 ppm), SMILES N=C(N=CNC(C)(C)C)S, Annotation [C6H13N3S-3H]+, Rule of HR True"
+157.04163	6194066
+168.04639	911356
+169.05418	766813	"Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S-H]+, Rule of HR True"
+170.04941	58974840	"Theoretical m/z 170.049488, Mass diff 0 (0.46 ppm), SMILES N=1C(=NC(=NC=1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True"
+171.05264	4047708
+172.04517	2609501
+182.04942	849184	"Theoretical m/z 182.050041, Mass diff 0 (0 ppm), Formula C6H8N5S"
+183.06998	1425252	"Theoretical m/z 183.069889, Mass diff 0 (0.5 ppm), SMILES N1=CN=C(N=C1NC(C)(C)C)S, Annotation [C7H12N4S-H]+, Rule of HR True"
+184.06519	7813235	"Theoretical m/z 184.065143, Mass diff 0 (0.25 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)N, Annotation [C6H11N5S-H]+, Rule of HR True"
+185.07294	73280256
+186.07622	6837955
+187.06862	2984155
+198.08075	2837566	"Theoretical m/z 198.080783, Mass diff 0 (0.17 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)N, Annotation [C7H13N5S-H]+, Rule of HR True"
+199.08861	1085880
+209.08556	1735528	"Theoretical m/z 209.086092, Mass diff 0 (0 ppm), Formula C9H13N4S"
+210.08063	1568287	"Theoretical m/z 210.080789, Mass diff 0 (0.76 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)NC, Annotation [C8H15N5S-3H]+, Rule of HR True"
+224.09639	1571875	"Theoretical m/z 224.096991, Mass diff 0 (0 ppm), Formula C9H14N5S"
+226.11195	65086484	"Theoretical m/z 226.112095, Mass diff 0 (0.64 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)NCC, Annotation [C9H17N5S-H]+, Rule of HR True"
+227.11525	3828332
+228.10765	2783331
+241.13538	15701413	"Theoretical m/z 241.13556, Mass diff 0 (0.75 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)SC)NCC, Annotation [C10H19N5S]+, Rule of HR False"
+242.13886	1518105
+
+NAME: Bitertanol_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2714.6
+PRECURSORMZ: 268.14548
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H23N3O2
+INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+70.03996	2001046	"Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
+112.05045	3039869	"Theoretical m/z 112.050541, Mass diff 0 (0.81 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
+115.05418	3695384	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+139.05411	1034262	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06975	4794412	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07767	946852
+151.05421	697161	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06197	3098720
+153.06979	1325678	"Theoretical m/z 153.069873, Mass diff 0 (0.55 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True"
+168.11317	6733095	"Theoretical m/z 168.113132, Mass diff 0 (0.23 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
+169.06484	3456734	"Theoretical m/z 169.064792, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True"
+169.1165	612546
+170.0725	59359012	"Theoretical m/z 170.072617, Mass diff 0 (0.69 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O]+, Rule of HR False"
+171.07579	7524659
+
+NAME: Bitertanol_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2725
+PRECURSORMZ: 327.9649
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H23N3O2
+INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 28
+69.06983	163766	"Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True"
+70.07768	228343	"Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
+71.08549	222025	"Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True"
+81.06986	237247	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08546	153263	"Theoretical m/z 83.085527, Mass diff 0 (0.8 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True"
+85.10113	314494	"Theoretical m/z 85.101177, Mass diff 0 (0.55 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True"
+97.10114	342605	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+104.06199	81990	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+111.11677	185421	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+112.05042	535786	"Theoretical m/z 112.050541, Mass diff 0 (1.08 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
+115.05417	553083	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+139.05409	165099	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06975	755269	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07767	139800
+151.05414	105957	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06194	479625
+153.06976	269664	"Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True"
+155.08534	101273	"Theoretical m/z 155.085524, Mass diff 0 (1.18 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10+H]+, Rule of HR True"
+161.13242	92189	"Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
+168.1131	1584340	"Theoretical m/z 168.113132, Mass diff 0 (0.19 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
+169.06471	521926	"Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True"
+169.11647	125849
+170.07251	8176887	"Theoretical m/z 170.072617, Mass diff 0 (0.63 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O]+, Rule of HR False"
+171.07588	1059286
+183.08048	111714	"Theoretical m/z 183.080448, Mass diff 0 (0.18 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O-H]+, Rule of HR True"
+211.07524	130781	"Theoretical m/z 211.075357, Mass diff 0 (0.55 ppm), SMILES OCCOC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C14H14O2-3H]+, Rule of HR True"
+212.08307	108331	"Theoretical m/z 212.083182, Mass diff 0 (0.53 ppm), SMILES OCCOC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C14H14O2-2H]+, Rule of HR False"
+262.09763	109571	"Theoretical m/z 262.097497, Mass diff 0 (0.51 ppm), SMILES N=1C=NN(C=1)C(OC2=CC=C(C=C2)C3=CC=CC=C3)C, Annotation [C16H15N3O-3H]+, Rule of HR True"
+
+NAME: Bromuconazole_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2485.5
+PRECURSORMZ: 342.01697
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H12BrCl2N3O
+INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 38
+99.02285	328464	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+108.98392	865011	"Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99172	435226
+110.98093	288436
+115.05418	1181608	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+122.99947	357741	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+128.06197	422065	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06976	302413	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+137.98662	520927	"Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
+144.05688	330343	"Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
+144.96046	499810	"Theoretical m/z 144.960636, Mass diff 0 (1.21 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
+146.95747	353995	"Theoretical m/z 146.955785, Mass diff -0.002 (0 ppm), Formula C3H4BrN2"
+149.0152	640167	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02296	273594
+158.97627	667334	"Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+160.97327	409390	"Theoretical m/z 160.971435, Mass diff -0.002 (0 ppm), Formula C4H6BrN2"
+161.96741	644780	"Theoretical m/z 161.967474, Mass diff 0 (0.4 ppm), SMILES O1CC(CC1C)Br, Annotation [C5H9BrO-2H]+, Rule of HR False"
+162.9706	331277
+163.96533	749610	"Theoretical m/z 163.966994, Mass diff 0.001 (0 ppm), Formula C5H4Cl2NO"
+172.95557	27176388	"Theoretical m/z 172.955545, Mass diff 0 (0.15 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
+173.95885	2007956
+174.95252	17634676	"Theoretical m/z 174.9507, Mass diff -0.002 (0 ppm), Formula C4H4BrN2O"
+175.95584	1283195
+176.94952	2970396
+176.96063	288623
+178.01785	725446	"Theoretical m/z 178.01903, Mass diff 0.001 (0 ppm), Formula C7H10Cl2N"
+212.98671	486669	"Theoretical m/z 212.986841, Mass diff 0 (0.61 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-3H]+, Rule of HR True"
+213.99327	1311104
+215.0023	699516	"Theoretical m/z 215.002491, Mass diff 0 (0.89 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"
+215.99046	897578
+216.99942	308211
+292.91284	8300628	"Theoretical m/z 292.913013, Mass diff 0 (0.59 ppm), SMILES O1CC(CC1C=2C=CC(=CC=2Cl)Cl)Br, Annotation [C10H9BrCl2O-H]+, Rule of HR True"
+293.9162	842811
+294.91058	13011687
+295.91388	1369025
+296.90784	5918378
+297.91116	614435
+298.90494	822871
+
+NAME: Bromuconazole_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2527.8
+PRECURSORMZ: 341.98236
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H12BrCl2N3O
+INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 41
+69.06983	605682	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+71.08549	1346054	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+75.02288	290427	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+83.08547	788379	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.09333	322227	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+85.10114	1722083	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+99.11679	490676
+108.98392	897735	"Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99174	422856
+110.98095	306564
+113.13239	301271
+122.99952	414988	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+137.98657	405753	"Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
+144.05688	297677	"Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
+144.96043	471322	"Theoretical m/z 144.960636, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
+149.01524	674252	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02307	293291
+158.97623	687270	"Theoretical m/z 158.976276, Mass diff 0 (0.29 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+160.97318	479657	"Theoretical m/z 160.971435, Mass diff -0.002 (0 ppm), Formula C4H6BrN2"
+161.96741	1734091	"Theoretical m/z 161.967474, Mass diff 0 (0.4 ppm), SMILES O1CC(CC1C)Br, Annotation [C5H9BrO-2H]+, Rule of HR False"
+163.03079	396900	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
+163.9653	1709017	"Theoretical m/z 163.966994, Mass diff 0.001 (0 ppm), Formula C5H4Cl2NO"
+172.95555	28704702	"Theoretical m/z 172.955545, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
+173.95886	2142433
+174.95252	18239028	"Theoretical m/z 174.9507, Mass diff -0.002 (0 ppm), Formula C4H4BrN2O"
+175.95581	1365118
+176.94954	2910022
+178.01787	808486	"Theoretical m/z 178.01903, Mass diff 0.001 (0 ppm), Formula C7H10Cl2N"
+212.98679	645968	"Theoretical m/z 212.986841, Mass diff 0 (0.24 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-3H]+, Rule of HR True"
+213.99327	3064700
+215.00243	1406187	"Theoretical m/z 215.002491, Mass diff 0 (0.28 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"
+215.9904	2006515
+216.9996	551687
+217.98741	364509
+292.91284	7100940	"Theoretical m/z 292.913013, Mass diff 0 (0.59 ppm), SMILES O1CC(CC1C=2C=CC(=CC=2Cl)Cl)Br, Annotation [C10H9BrCl2O-H]+, Rule of HR True"
+293.91602	763374
+294.91058	10981566
+295.91385	1209662
+296.90781	5000881
+297.91119	542667
+298.90488	682780
+
+NAME: Cyproconazole_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2235.3
+PRECURSORMZ: 263.14297
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H18ClN3O
+INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 39
+69.06983	230523	"Theoretical m/z 69.069873, Mass diff 0 (0.63 ppm), SMILES CCC1CC1, Annotation [C5H10-H]+, Rule of HR True"
+70.07768	319409	"Theoretical m/z 70.077698, Mass diff 0 (0.26 ppm), SMILES CCC1CC1, Annotation [C5H10]+, Rule of HR False"
+75.02291	296670	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03853	230908	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+82.03994	3703642	"Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+83.04775	1577285
+89.03854	701546	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04639	143639	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05419	142655	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+98.99956	176193	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+103.05417	139214	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+110.03481	136575	"Theoretical m/z 110.03489, Mass diff 0 (0.73 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True"
+110.99955	569166	"Theoretical m/z 110.999607, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+112.00736	131241
+112.99654	257913
+115.05417	242441	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+125.01518	3471030	"Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01853	337461
+127.0122	1265368
+128.06194	269496	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06976	248019	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+138.10252	283036	"Theoretical m/z 138.102573, Mass diff 0 (0.38 ppm), SMILES N=1C=NN(C=1)CCC(C)C, Annotation [C7H13N3-H]+, Rule of HR True"
+138.99443	8563099	"Theoretical m/z 138.994516, Mass diff 0 (0.62 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.0056	956118	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+139.05414	137191	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.99773	672729
+140.99141	2829586
+141.0697	134322	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+141.99487	232064
+153.01007	615569	"Theoretical m/z 153.010171, Mass diff 0 (0.66 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-3H]+, Rule of HR True"
+154.06213	182754
+155.00702	231841
+180.03221	823758
+182.02916	253428
+209.07257	141305	"Theoretical m/z 209.072773, Mass diff 0 (0.97 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C(C)C2CC2, Annotation [C12H15ClO-H]+, Rule of HR True"
+222.04279	12252442	"Theoretical m/z 222.042865, Mass diff 0 (0.34 ppm), SMILES OC(C1=CC=C(C=C1)Cl)CN2N=CN=C2, Annotation [C10H10ClN3O-H]+, Rule of HR True"
+223.04598	1545564
+224.03973	3883051
+225.04289	435409
+
+NAME: Cyproconazole_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2239.8
+PRECURSORMZ: 281.051
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H18ClN3O
+INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 36
+69.06982	533773	"Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES CCC1CC1, Annotation [C5H10-H]+, Rule of HR True"
+70.03994	699037	"Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
+75.0229	467380	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03851	399180	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+82.03992	5777418	"Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+83.04773	1663526
+89.03851	1198743	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04636	262107	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05418	374843	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+98.9995	302760	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+110.03477	260018	"Theoretical m/z 110.03489, Mass diff 0 (1.1 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True"
+110.99952	893010	"Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+112.00734	225022
+112.99651	334409
+115.05415	464896	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+125.01515	6276448	"Theoretical m/z 125.015255, Mass diff 0 (0.84 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01849	502549
+127.01217	2107954
+128.06189	508023	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06972	367757	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+138.10249	505556	"Theoretical m/z 138.102573, Mass diff 0 (0.6 ppm), SMILES N=1C=NN(C=1)CCC(C)C, Annotation [C7H13N3-H]+, Rule of HR True"
+138.9944	11083820	"Theoretical m/z 138.994516, Mass diff 0 (0.83 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00558	1392188	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+139.99771	861513
+140.99138	3685021
+141.99484	277154
+153.01004	1102648	"Theoretical m/z 153.010171, Mass diff 0 (0.86 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-3H]+, Rule of HR True"
+154.01787	234327	"Theoretical m/z 154.017996, Mass diff 0 (0.82 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-2H]+, Rule of HR False"
+154.07761	266734	"Theoretical m/z 154.0777, Mass diff 0 (0.58 ppm), SMILES C1=CC=C(C=C1)CC(C)C2CC2, Annotation [C12H16-6H]+, Rule of HR False"
+155.00702	385407
+180.03215	1020042
+182.02918	301659
+222.04272	22496814	"Theoretical m/z 222.042865, Mass diff 0 (0.65 ppm), SMILES OC(C1=CC=C(C=C1)Cl)CN2N=CN=C2, Annotation [C10H10ClN3O-H]+, Rule of HR True"
+223.04594	2719298
+224.03964	7385835
+225.04286	856076
+
+NAME: Diclobutrazol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2205.2
+PRECURSORMZ: 326.96561
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H19Cl2N3O
+INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 64
+70.07764	737601	"Theoretical m/z 70.077704, Mass diff 0 (0.91 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
+82.03991	5868483	"Theoretical m/z 82.039974, Mass diff 0 (0.78 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+89.03848	1399632	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+99.02286	484080	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+102.04631	2278110	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05409	660988	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+112.05039	2057378	"Theoretical m/z 112.050541, Mass diff 0 (1.34 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
+115.05411	632186	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.05714	859039	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+117.06971	884883	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+123.00587	2483558
+124.00731	454429
+125.01508	2013572	"Theoretical m/z 125.015255, Mass diff 0 (1.4 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+127.01215	445914
+129.06966	579856	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.0853	503051	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+136.00726	692604
+137.01512	2347722	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.02919	803342
+139.03717	800081
+141.01642	390501
+141.06963	710013	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+149.02112	897198
+151.05408	779751	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.02602	1280283	"Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN"
+152.06189	768012	"Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O"
+158.97612	23703054	"Theoretical m/z 158.976276, Mass diff 0 (0.98 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+159.97949	1618777
+160.97316	15046208
+161.97653	1192506
+162.97017	2516652
+165.01012	865587	"Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
+165.06978	421260	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.01785	2756085	"Theoretical m/z 166.01903, Mass diff 0.001 (0 ppm), Formula C6H10Cl2N"
+167.02556	601001	"Theoretical m/z 167.026368, Mass diff 0 (0 ppm), Formula C9H8ClO"
+168.01489	964522
+171.9839	3775804
+172.99181	1695070	"Theoretical m/z 172.991932, Mass diff 0 (0.7 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-H]+, Rule of HR True"
+173.98103	2333441
+174.98883	1140128
+179.0602	491500	"Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
+181.04446	575413	"Theoretical m/z 181.042018, Mass diff -0.003 (0 ppm), Formula C10H10ClO"
+184.97314	521446
+200.98666	5612651	"Theoretical m/z 200.986841, Mass diff 0 (0.9 ppm), SMILES OCCCC=1C=CC(=CC=1Cl)Cl, Annotation [C9H10Cl2O-3H]+, Rule of HR True"
+201.99005	595412
+202.98369	3708155
+204.03226	2173977	"Theoretical m/z 204.032297, Mass diff 0 (0.18 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True"
+204.98065	825189
+206.02946	494139
+221.0741	1022505
+225.06853	432570
+241.01627	478951	"Theoretical m/z 241.016801, Mass diff 0.001 (2.2 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C10H9Cl2N3]+, Rule of HR False"
+245.05893	460384
+252.00844	492845	"Theoretical m/z 252.008981, Mass diff 0.001 (2.15 ppm), SMILES N=1C=NN(C=1)C(C)CC=2C=CC(=CC=2Cl)Cl, Annotation [C11H11Cl2N3-3H]+, Rule of HR True"
+252.07355	1090086
+270.01923	35300852	"Theoretical m/z 270.01955, Mass diff 0 (1.18 ppm), SMILES OCC(N1N=CN=C1)CC=2C=CC(=CC=2Cl)Cl, Annotation [C11H11Cl2N3O-H]+, Rule of HR True"
+271.02261	4204284
+272.0162	23083576
+273.01965	2514692
+274.01318	3837564
+275.01691	398447	"Theoretical m/z 275.014279, Mass diff -0.003 (0 ppm), Formula C14H9Cl2N2"
+292.12088	1457996	"Theoretical m/z 292.121112, Mass diff 0 (0.8 ppm), SMILES OC(C(N1N=CN=C1)CC=2C=CC=CC=2Cl)C(C)(C)C, Annotation [C15H20ClN3O-H]+, Rule of HR True"
+294.11774	476673
+314.09155	433641
+
+NAME: Difenoconazole_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3010.3
+PRECURSORMZ: 403.98187
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H17Cl2N3O3
+INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 47
+71.08548	197641	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+75.02289	268173	"Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+79.05419	153378	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+81.06985	653397	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+95.08546	260880	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.09327	168882	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
+99.04402	202158	"Theoretical m/z 99.044053, Mass diff 0 (0.34 ppm), SMILES O1CC(OC1C)C, Annotation [C5H10O2-3H]+, Rule of HR True"
+109.10114	190400	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+109.99178	177915
+111.11674	179915	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+122.10889	185257
+126.06738	158866
+126.99447	153076	"Theoretical m/z 126.994526, Mass diff 0 (0.44 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
+127.05405	151275	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+132.49046	293576
+133.48894	258561
+137.13238	268486	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
+137.98662	377682	"Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
+139.05406	936949	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.98364	142714	"Theoretical m/z 139.986294, Mass diff 0.002 (0 ppm), Formula CH3ClN3O3"
+149.02327	196542	"Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3"
+154.98926	214268	"Theoretical m/z 154.989982, Mass diff 0 (0 ppm), Formula C7H4ClO2"
+163.14798	267595
+173.01526	506750	"Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl"
+174.02303	133675	"Theoretical m/z 174.020092, Mass diff -0.003 (0 ppm), Formula C3H10Cl2N3O"
+175.01227	204689	"Theoretical m/z 175.014367, Mass diff 0.002 (0 ppm), Formula C8H3N2O3"
+202.01784	1473218
+203.02107	157505
+204.01498	540089	"Theoretical m/z 204.017594, Mass diff 0.002 (0 ppm), Formula C6H7ClN3O3"
+208.99178	296185	"Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2"
+230.01279	331816	"Theoretical m/z 230.013944, Mass diff 0.001 (0 ppm), Formula C10H10Cl2NO"
+236.98691	158397	"Theoretical m/z 236.98685, Mass diff 0 (0.25 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC=C(C=2)Cl, Annotation [C12H8Cl2O-H]+, Rule of HR True"
+238.98357	175612
+250.96767	233691	"Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl"
+252.99945	201056	"Theoretical m/z 253.003802, Mass diff 0.004 (0 ppm), Formula C16HN2O2"
+264.98157	13347573	"Theoretical m/z 264.981775, Mass diff 0 (0.77 ppm), SMILES OCC=2C=CC(OC1=CC=C(C=C1)Cl)=CC=2Cl, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"
+265.98489	1892151
+266.97858	8291462	"Theoretical m/z 266.976831, Mass diff -0.002 (0 ppm), Formula C16H5Cl2"
+267.98184	1116967
+268.97562	1233681
+269.97861	213603	"Theoretical m/z 269.974666, Mass diff -0.004 (0 ppm), Formula C17HClNO"
+323.02344	10017450	"Theoretical m/z 323.023639, Mass diff 0 (0.62 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC(=C(C=2)Cl)C3OCC(O3)C, Annotation [C16H14Cl2O3-H]+, Rule of HR True"
+324.02676	1787972
+325.02042	6446035
+326.02368	1062762
+327.01727	1082796
+328.02036	150185	"Theoretical m/z 328.025572, Mass diff 0.005 (0 ppm), Formula C13H12Cl2N3O3"
+
+NAME: Difenoconazole_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3016.2
+PRECURSORMZ: 404.43594
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H17Cl2N3O3
+INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 61
+67.05418	429113	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+69.06982	253714	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+71.08548	293080	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+75.0229	336130	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03851	170133	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+81.06985	313061	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07766	198959	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+83.08545	784160	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.09332	159732	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+95.08547	257854	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.10113	313046	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+98.10446	155415
+100.05176	453669	"Theoretical m/z 100.051878, Mass diff 0 (1.18 ppm), SMILES O1CC(OC1C)C, Annotation [C5H10O2-2H]+, Rule of HR False"
+105.06984	247150	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+109.10114	440336	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+110.10896	184626
+110.99945	207028	"Theoretical m/z 110.999607, Mass diff 0 (1.41 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+111.11674	234158	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+115.05413	161518	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06978	184886	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+123.1167	308630	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+125.13238	230620	"Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17"
+125.9865	194898	"Theoretical m/z 125.986701, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-2H]+, Rule of HR False"
+126.9944	222723	"Theoretical m/z 126.994526, Mass diff 0 (0.99 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
+132.49046	424676
+133.06471	158838	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+133.48903	317532
+135.11668	224157	"Theoretical m/z 135.116821, Mass diff 0 (-1.05 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+137.98659	503385	"Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
+138.04631	158395
+139.05409	672179	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.98352	159535	"Theoretical m/z 139.986294, Mass diff 0.002 (0 ppm), Formula CH3ClN3O3"
+140.05746	184393
+149.02325	294872	"Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3"
+149.13242	239059	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
+154.98929	320116	"Theoretical m/z 154.989982, Mass diff 0 (0 ppm), Formula C7H4ClO2"
+163.14798	153951
+167.04906	248840	"Theoretical m/z 167.04969, Mass diff 0 (0 ppm), Formula C12H7O"
+173.01524	678529	"Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl"
+174.02304	203011	"Theoretical m/z 174.020092, Mass diff -0.003 (0 ppm), Formula C3H10Cl2N3O"
+175.01213	279026	"Theoretical m/z 175.014367, Mass diff 0.002 (0 ppm), Formula C8H3N2O3"
+202.01781	1903494
+203.02107	324852
+208.99185	449552	"Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2"
+210.98926	237008	"Theoretical m/z 210.991045, Mass diff 0.001 (0 ppm), Formula C8H4ClN2O3"
+229.00505	196726	"Theoretical m/z 229.005632, Mass diff 0 (0 ppm), Formula C13H6ClO2"
+238.98372	209426
+263.27383	180460
+264.98157	14925988	"Theoretical m/z 264.981775, Mass diff 0 (0.77 ppm), SMILES OCC=2C=CC(OC1=CC=C(C=C1)Cl)=CC=2Cl, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"
+265.98489	2453242
+266.97858	11015377	"Theoretical m/z 266.976831, Mass diff -0.002 (0 ppm), Formula C16H5Cl2"
+267.9819	1375015
+268.97552	1448992
+323.02347	12710525	"Theoretical m/z 323.023639, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC(=C(C=2)Cl)C3OCC(O3)C, Annotation [C16H14Cl2O3-H]+, Rule of HR True"
+324.02686	869177
+325.02045	7958960
+326.02374	1368304
+327.01743	1178538
+328.02063	260580	"Theoretical m/z 328.025572, Mass diff 0.004 (0 ppm), Formula C13H12Cl2N3O3"
+362.19012	416881
+377.21396	265830
+
+NAME: Diniconazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2263.7
+PRECURSORMZ: 310.05087
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17Cl2N3O
+INCHIKEY: FBOUIAKEJMZPQG-MLPAPPSSSA-N
+INCHI: 
+SMILES: CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 58
+70.03996	3982118	"Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
+89.03852	476234	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+99.02289	2000653	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+102.04639	774161	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+114.0338	1358677	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
+122.99951	2390258	"Theoretical m/z 122.999605, Mass diff 0 (0.77 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
+124.99659	864704
+134.99936	709696	"Theoretical m/z 135.000153, Mass diff 0 (0 ppm), Formula C8H4Cl"
+136.00738	3590564
+137.0152	1140651	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.00439	1182193
+149.01515	951587	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.01047	1478828	"Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
+151.01822	1215472	"Theoretical m/z 151.01839, Mass diff 0 (0 ppm), Formula C11H3O"
+152.00748	766062
+156.96059	623559	"Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2"
+158.97623	2182219	"Theoretical m/z 158.976276, Mass diff 0 (0.29 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+160.97325	1279924
+163.00565	1076803	"Theoretical m/z 163.006301, Mass diff 0 (0 ppm), Formula C8H4ClN2"
+164.00227	561484	"Theoretical m/z 164.00338, Mass diff 0.001 (0 ppm), Formula C6H8Cl2N"
+165.01015	5051280	"Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
+166.01353	620786
+167.00719	1503520
+169.96835	476414
+170.97617	986169	"Theoretical m/z 170.976276, Mass diff 0 (0.62 ppm), SMILES C=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H6Cl2-H]+, Rule of HR True"
+171.96533	487358
+172.95557	1952353	"Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
+174.95259	881035
+177.02127	732780	"Theoretical m/z 177.021951, Mass diff 0 (0 ppm), Formula C9H6ClN2"
+178.02908	481596	"Theoretical m/z 178.029289, Mass diff 0 (0 ppm), Formula C12H4NO"
+183.9715	603510	"Theoretical m/z 183.971536, Mass diff 0 (0.2 ppm), SMILES NC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H7Cl2N-3H]+, Rule of HR True"
+184.97925	908830	"Theoretical m/z 184.979361, Mass diff 0 (0.6 ppm), SMILES NC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H7Cl2N-2H]+, Rule of HR False"
+185.96841	641076
+186.97624	597223
+190.96606	667617	"Theoretical m/z 190.968853, Mass diff 0.002 (0 ppm), Formula C13Cl"
+192.96309	539382	"Theoretical m/z 192.96118, Mass diff -0.002 (0 ppm), Formula C10H3Cl2"
+198.97116	853366	"Theoretical m/z 198.9712, Mass diff 0 (0.2 ppm), SMILES OCC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H8Cl2O-3H]+, Rule of HR True"
+199.97894	509625	"Theoretical m/z 199.979025, Mass diff 0 (0.43 ppm), SMILES OCC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H8Cl2O-2H]+, Rule of HR False"
+200.96818	499491
+204.03232	1099582	"Theoretical m/z 204.032306, Mass diff 0 (0.07 ppm), SMILES N=1C=NN(C=1)C=CC=2C=CC=CC=2Cl, Annotation [C10H8ClN3-H]+, Rule of HR True"
+205.01631	770577	"Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O"
+206.02936	593908
+232.02719	19663578	"Theoretical m/z 232.027215, Mass diff 0 (0.11 ppm), SMILES OCC(=CC=1C=CC=CC=1Cl)N2N=CN=C2, Annotation [C11H10ClN3O-3H]+, Rule of HR True"
+233.03043	3032744
+234.04277	13555018	"Theoretical m/z 234.042865, Mass diff 0 (0.41 ppm), SMILES OCC(=CC=1C=CC=CC=1Cl)N2N=CN=C2, Annotation [C11H10ClN3O-H]+, Rule of HR True"
+235.04599	1824021
+236.03981	2252194
+240.00882	541682	"Theoretical m/z 240.008985, Mass diff 0 (0.69 ppm), SMILES N=1C=NN(C=1)C=CC=2C=CC(=CC=2Cl)Cl, Annotation [C10H7Cl2N3+H]+, Rule of HR True"
+245.01311	949476
+247.01001	603581	"Theoretical m/z 247.008131, Mass diff -0.002 (0 ppm), Formula C14H9Cl2"
+249.99327	869850	"Theoretical m/z 249.993326, Mass diff 0 (0.22 ppm), SMILES N=1C=NN(C=1)C(=CC=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H9Cl2N3-3H]+, Rule of HR True"
+251.99026	563420
+268.00375	43831404	"Theoretical m/z 268.003894, Mass diff 0 (0.54 ppm), SMILES OCC(=CC=1C=CC(=CC=1Cl)Cl)N2N=CN=C2, Annotation [C11H9Cl2N3O-H]+, Rule of HR True"
+269.00665	4495488
+270.00067	28313678
+271.00354	2930794
+271.99771	4496434
+273.00049	480329	"Theoretical m/z 272.998629, Mass diff -0.002 (0 ppm), Formula C14H7Cl2N2"
+
+NAME: Epoxiconazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2463.9
+PRECURSORMZ: 328.06427
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H13ClFN3O
+INCHIKEY: ZMYFCFLJBGAQRS-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 86
+74.01504	462062	"Theoretical m/z 74.015103, Mass diff 0 (0.85 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02291	2849802	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
+76.03066	404908	"Theoretical m/z 76.030753, Mass diff 0 (1.22 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03851	624572	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True"
+83.02911	501550	"Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F"
+89.03853	4501438	"Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04191	471773
+91.0542	541767	"Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+94.02128	462513
+95.02911	1894526	"Theoretical m/z 95.029155, Mass diff 0 (0.48 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True"
+95.08549	1811740	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+100.0307	430696	"Theoretical m/z 100.0311, Mass diff 0 (0 ppm), Formula C3H3FN3"
+101.03854	1687184	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+102.04633	668122	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05416	420345	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+107.02911	3023653	"Theoretical m/z 107.029153, Mass diff 0 (0.4 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-3H]+, Rule of HR True"
+108.0369	2655800
+109.04479	1232514	"Theoretical m/z 109.044803, Mass diff 0 (0.12 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-H]+, Rule of HR True"
+109.10114	1241904	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+110.99944	732010	"Theoretical m/z 110.999607, Mass diff 0 (1.5 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+113.03941	621583	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
+115.05418	464553	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06978	420786	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+120.03693	3441954
+121.04473	3458544	"Theoretical m/z 121.044809, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True"
+122.03996	680452	"Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
+123.02397	5684615	"Theoretical m/z 123.024072, Mass diff 0 (0.83 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
+124.02737	558405
+125.01519	5226017	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES C1=CC=C(C(=C1)C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01853	499428
+127.01222	1779604
+129.0446	2932592	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+130.03989	1519540	"Theoretical m/z 130.041865, Mass diff 0.001 (0 ppm), Formula C9H6O"
+133.04468	733398	"Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F"
+134.03995	1764096	"Theoretical m/z 134.040053, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)CCN, Annotation [C8H10FN-5H]+, Rule of HR True"
+135.04776	1961717
+138.01042	19179494	"Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
+138.9944	4392767	"Theoretical m/z 138.994516, Mass diff 0 (0.83 ppm), SMILES OCC1=CC=CC=C1Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.01378	2819557
+140.0074	6125472
+140.99139	1517973	"Theoretical m/z 140.990731, Mass diff -0.001 (0 ppm), Formula C7H3ClF"
+151.01819	394815	"Theoretical m/z 151.01839, Mass diff 0 (0 ppm), Formula C11H3O"
+152.02608	2383823	"Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN"
+153.06969	429741
+154.0231	739357
+157.0634	11375643	"Theoretical m/z 157.06534, Mass diff 0.001 (0 ppm), Formula C11H9O"
+158.06671	1140171
+161.05089	847510	"Theoretical m/z 161.050948, Mass diff 0 (0.36 ppm), SMILES FC1=CC=C(C=C1)CCNC=N, Annotation [C9H11FN2-5H]+, Rule of HR True"
+162.05864	827254
+163.05409	790069	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+165.02138	19324032	"Theoretical m/z 165.021951, Mass diff 0 (0 ppm), Formula C8H6ClN2"
+165.06979	666433	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.02469	1706558
+167.0184	5959450
+168.02177	673389
+170.07112	803168	"Theoretical m/z 170.071267, Mass diff 0 (0.87 ppm), SMILES N=1C=NN(C=1)CCC2=CC=CC=C2, Annotation [C10H11N3-3H]+, Rule of HR True"
+177.06975	426960	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.02916	854687	"Theoretical m/z 178.029289, Mass diff 0 (0 ppm), Formula C12H4NO"
+179.03696	475212	"Theoretical m/z 179.037601, Mass diff 0 (0 ppm), Formula C9H8ClN2"
+179.08539	1118200	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.09322	717396	"Theoretical m/z 180.093701, Mass diff 0 (0 ppm), Formula C9H11FN3"
+181.0446	681052	"Theoretical m/z 181.045353, Mass diff 0 (0 ppm), Formula C13H6F"
+182.0526	742918	"Theoretical m/z 182.049643, Mass diff -0.004 (0 ppm), Formula C5H10ClFN3O"
+183.06044	6543272	"Theoretical m/z 183.061003, Mass diff 0 (0 ppm), Formula C13H8F"
+184.06819	2243390	"Theoretical m/z 184.065293, Mass diff -0.003 (0 ppm), Formula C5H12ClFN3O"
+188.06178	1700617	"Theoretical m/z 188.061853, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)CCN2N=CN=C2, Annotation [C10H10FN3-3H]+, Rule of HR True"
+192.03215	38802036	"Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3"
+193.03557	4057074
+194.02925	13329931
+194.05229	503332	"Theoretical m/z 194.049643, Mass diff -0.003 (0 ppm), Formula C6H10ClFN3O"
+195.03253	1521193
+196.06818	1265248	"Theoretical m/z 196.065293, Mass diff -0.003 (0 ppm), Formula C6H12ClFN3O"
+197.07594	760052	"Theoretical m/z 197.076654, Mass diff 0 (0 ppm), Formula C14H10F"
+206.04793	5105568	"Theoretical m/z 206.0485, Mass diff 0 (0 ppm), Formula C10H9ClN3"
+207.05124	1003574
+208.04492	1958589
+209.0116	466550	"Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2"
+209.07599	1014596	"Theoretical m/z 209.076654, Mass diff 0 (0 ppm), Formula C15H10F"
+212.0631	835311	"Theoretical m/z 212.063193, Mass diff 0 (0.44 ppm), SMILES FC1=CC=C(C=C1)C3OC3(C=2C=CC=CC=2), Annotation [C14H11FO-2H]+, Rule of HR False"
+215.06204	2906009	"Theoretical m/z 215.062753, Mass diff 0 (0 ppm), Formula C14H12Cl"
+216.06543	415564
+217.0592	1215493
+225.07085	432914	"Theoretical m/z 225.071023, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)C3(OC3(C=2C=CC=CC=2))(C), Annotation [C15H13FO-3H]+, Rule of HR True"
+278.1087	1359974	"Theoretical m/z 278.108789, Mass diff 0 (0.32 ppm), SMILES FC1=CC=C(C=C1)C(CC=2C=CC=CC=2)CN3N=CN=C3, Annotation [C17H16FN3-3H]+, Rule of HR True"
+294.10342	880516	"Theoretical m/z 294.103717, Mass diff 0 (1.01 ppm), SMILES FC1=CC=C(C=C1)C3(OC3(C=2C=CC=CC=2))(CN4N=CN=C4), Annotation [C17H14FN3O-H]+, Rule of HR True"
+299.11844	402059
+
+NAME: Etoxazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2491.5
+PRECURSORMZ: 359.16888
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H23F2NO2
+INCHIKEY: IXSZQYVWNJNRAL-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 144
+71.08549	823223	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+77.03852	2324244	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04638	909003	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05419	1290911	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+81.06986	409462	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+85.10114	914696	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+89.03853	726742	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04639	392690	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05421	7342728	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05757	513805
+102.04637	606354	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05418	2338625	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.53146	436086
+105.06987	3286140	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.0491	3362158	"Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+113.01954	513790	"Theoretical m/z 113.019733, Mass diff 0 (1.71 ppm), SMILES FC1=CC=CC(F)=C1, Annotation [C6H4F2-H]+, Rule of HR True"
+115.05418	6383040	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06199	2214493	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06979	2983212	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07756	468875
+118.52889	783138
+119.0491	1021400	"Theoretical m/z 119.049142, Mass diff 0 (0.35 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
+119.08548	2815089	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.05693	394343	"Theoretical m/z 120.056967, Mass diff 0 (0.31 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-2H]+, Rule of HR False"
+120.08069	747806	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.06474	1621575	"Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-H]+, Rule of HR True"
+127.03529	2595807	"Theoretical m/z 127.035389, Mass diff 0 (0.78 ppm), SMILES FC1=CC=CC(F)=C1C, Annotation [C7H6F2-H]+, Rule of HR True"
+128.06194	2555466	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06976	4106092	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+129.53758	483520
+130.07756	592179
+131.04909	4807371	"Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-5H]+, Rule of HR True"
+132.05243	1144492
+133.06471	5243308	"Theoretical m/z 133.064798, Mass diff 0 (0.66 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-3H]+, Rule of HR True"
+134.06805	1059376
+135.04393	3032000	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
+135.08028	1172674	"Theoretical m/z 135.080448, Mass diff 0 (1.24 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-H]+, Rule of HR True"
+139.02269	1961805
+140.03053	2830038	"Theoretical m/z 140.030628, Mass diff 0 (0.7 ppm), SMILES FC1=CC=CC(F)=C1(C=N), Annotation [C7H5F2N-H]+, Rule of HR True"
+141.01451	38349328	"Theoretical m/z 141.014642, Mass diff 0 (0.94 ppm), SMILES FC1=CC=CC(F)=C1CO, Annotation [C7H6F2O-3H]+, Rule of HR True"
+141.0257	3822274
+142.01794	2315576
+143.08539	507125	"Theoretical m/z 143.085525, Mass diff 0 (0.94 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-5H]+, Rule of HR True"
+144.08072	895334	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.0647	2279366	"Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC=CC=1CC)CC, Annotation [C10H14O-5H]+, Rule of HR True"
+146.07257	957588	"Theoretical m/z 146.072613, Mass diff 0 (0.29 ppm), SMILES OC1=CC=CC(=C1)C(C)(C)C, Annotation [C10H14O-4H]+, Rule of HR False"
+147.08034	5411630	"Theoretical m/z 147.080438, Mass diff 0 (0.67 ppm), SMILES OC1=CC=CC(=C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
+148.07555	5745672	"Theoretical m/z 148.075693, Mass diff 0 (0.96 ppm), SMILES O(C=1C=CC=CC=1CN)CC, Annotation [C9H13NO-3H]+, Rule of HR True"
+154.04614	1730833	"Theoretical m/z 154.046283, Mass diff 0 (0.93 ppm), SMILES FC1=CC=CC(F)=C1(C=NC), Annotation [C8H7F2N-H]+, Rule of HR True"
+155.06035	489124
+158.04111	1008792	"Theoretical m/z 158.041197, Mass diff 0 (0.55 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
+158.07259	392936
+159.08038	3945741	"Theoretical m/z 159.080443, Mass diff 0 (0.4 ppm), SMILES OC=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16O-5H]+, Rule of HR True"
+160.07568	1445220	"Theoretical m/z 160.075683, Mass diff 0 (0.02 ppm), SMILES O(C=1C=CC=CC=1C(N)C)CC, Annotation [C10H15NO-5H]+, Rule of HR True"
+161.09601	15008277	"Theoretical m/z 161.096094, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True"
+162.09934	1913265
+163.07521	1779625	"Theoretical m/z 163.075357, Mass diff 0 (0.9 ppm), SMILES OCCC=1C=CC=CC=1(OCC), Annotation [C10H14O2-3H]+, Rule of HR True"
+163.11159	547580	"Theoretical m/z 163.111744, Mass diff 0 (0.94 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)C, Annotation [C11H16O-H]+, Rule of HR True"
+172.08812	1062395
+173.09608	390456	"Theoretical m/z 173.096099, Mass diff 0 (0.11 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)C, Annotation [C12H18O-5H]+, Rule of HR True"
+174.0912	595282	"Theoretical m/z 174.091338, Mass diff 0 (0.79 ppm), SMILES OC=1C=C(C=CC=1CN)C(C)(C)C, Annotation [C11H17NO-5H]+, Rule of HR True"
+175.11172	6275826	"Theoretical m/z 175.111749, Mass diff 0 (0.17 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)C, Annotation [C12H18O-3H]+, Rule of HR True"
+176.10695	20087684	"Theoretical m/z 176.106988, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(C=CC=1CN)C(C)(C)C, Annotation [C11H17NO-3H]+, Rule of HR True"
+177.11023	3078618
+177.1273	598413	"Theoretical m/z 177.127399, Mass diff 0 (0.56 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)CC, Annotation [C12H18O-H]+, Rule of HR True"
+182.04103	1093603	"Theoretical m/z 182.041202, Mass diff 0 (0.95 ppm), SMILES FC1=CC=CC(F)=C1C2=NCCO2, Annotation [C9H7F2NO-H]+, Rule of HR True"
+186.12769	813270	"Theoretical m/z 186.128275, Mass diff 0 (0 ppm), Formula C13H16N"
+187.11165	32161936	"Theoretical m/z 187.111739, Mass diff 0 (0.48 ppm), SMILES O(C=1C=C(C=CC=1CC)C(C)(C)C)C, Annotation [C13H20O-5H]+, Rule of HR True"
+188.11498	4747093
+189.12712	937021	"Theoretical m/z 189.127389, Mass diff 0 (1.42 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)CC, Annotation [C13H20O-3H]+, Rule of HR True"
+191.10655	407575	"Theoretical m/z 191.106653, Mass diff 0 (0.54 ppm), SMILES OC=1C=C(C=CC=1CCO)C(C)(C)C, Annotation [C12H18O2-3H]+, Rule of HR True"
+191.14281	763180	"Theoretical m/z 191.143039, Mass diff 0 (1.2 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)CC, Annotation [C13H20O-H]+, Rule of HR True"
+201.1273	3231293	"Theoretical m/z 201.12794, Mass diff 0 (0 ppm), Formula C14H17O"
+202.13513	8040157
+203.10651	2926657	"Theoretical m/z 203.106658, Mass diff 0 (0.73 ppm), SMILES OCCC=1C=CC(=CC=1(OC))C(C)(C)C, Annotation [C13H20O2-5H]+, Rule of HR True"
+203.13861	1706550
+204.13828	24373282	"Theoretical m/z 204.138284, Mass diff 0 (0.02 ppm), SMILES O(C=1C=C(C=CC=1CN)C(C)(C)C)CC, Annotation [C13H21NO-3H]+, Rule of HR True"
+205.14154	5864302
+206.12569	483633
+216.0619	1911850	"Theoretical m/z 216.062481, Mass diff 0 (0 ppm), Formula C13H8F2N"
+217.0703	482743	"Theoretical m/z 217.066483, Mass diff -0.004 (0 ppm), Formula C13H10FO2"
+218.15388	2470801	"Theoretical m/z 218.153934, Mass diff 0 (0.25 ppm), SMILES N(=C)CC=1C=CC(=CC=1(OCC))C(C)(C)C, Annotation [C14H21NO-H]+, Rule of HR True"
+220.14571	849064
+229.06972	1344586	"Theoretical m/z 229.066483, Mass diff -0.004 (0 ppm), Formula C14H10FO2"
+230.07811	583436	"Theoretical m/z 230.078131, Mass diff -0.001 (0 ppm), Formula C14H10F2N"
+232.13309	661919	"Theoretical m/z 232.133213, Mass diff 0 (0.53 ppm), SMILES N1=COCC1C=2C=CC(=CC=2(OC))C(C)(C)C, Annotation [C14H19NO2-H]+, Rule of HR True"
+242.07741	1199680	"Theoretical m/z 242.078131, Mass diff 0 (0 ppm), Formula C15H10F2N"
+243.0863	598112	"Theoretical m/z 243.082133, Mass diff -0.005 (0 ppm), Formula C15H12FO2"
+244.05678	5450486	"Theoretical m/z 244.057395, Mass diff 0 (0 ppm), Formula C14H8F2NO"
+245.06486	5897701	"Theoretical m/z 245.060255, Mass diff -0.005 (0 ppm), Formula C17H9O2"
+246.06746	749036
+254.09734	1159658	"Theoretical m/z 254.098117, Mass diff 0 (0 ppm), Formula C16H13FNO"
+256.09302	1088570	"Theoretical m/z 256.093781, Mass diff 0 (0 ppm), Formula C16H12F2N"
+257.10126	1560695	"Theoretical m/z 257.097783, Mass diff -0.004 (0 ppm), Formula C16H14FO2"
+258.0726	2377826	"Theoretical m/z 258.072498, Mass diff 0 (0.4 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2)CO3, Annotation [C15H11F2NO-H]+, Rule of HR True"
+259.07532	431529
+268.11307	437162	"Theoretical m/z 268.113767, Mass diff 0 (0 ppm), Formula C17H15FNO"
+270.07233	13535019	"Theoretical m/z 270.072509, Mass diff 0 (0.66 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC=CC=1(OCC)), Annotation [C16H15F2NO-5H]+, Rule of HR True"
+271.07489	2128471
+272.12436	1392408	"Theoretical m/z 272.125081, Mass diff 0 (0 ppm), Formula C17H16F2N"
+273.09582	3277308	"Theoretical m/z 273.095984, Mass diff 0 (0.6 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC=CC=1(OCC)), Annotation [C16H15F2NO-2H]+, Rule of HR False"
+274.0672	5599291	"Theoretical m/z 274.067402, Mass diff 0 (0.74 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(O))CO3, Annotation [C15H11F2NO2-H]+, Rule of HR True"
+275.07034	786627
+284.08801	3420436	"Theoretical m/z 284.088134, Mass diff 0 (0.44 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C=1C=CC=CC=1(OCC))C), Annotation [C17H17F2NO-5H]+, Rule of HR True"
+284.10785	396583	"Theoretical m/z 284.108142, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC=CC=2(OCC))CO3, Annotation [C17H16FNO2-H]+, Rule of HR True"
+285.09604	7304372	"Theoretical m/z 285.095959, Mass diff 0 (0.28 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C=1C=CC=CC=1(OCC))C), Annotation [C17H17F2NO-4H]+, Rule of HR False"
+286.10342	2594446
+287.12421	739229	"Theoretical m/z 287.124747, Mass diff 0 (0 ppm), Formula C18H17F2O"
+288.08295	749720	"Theoretical m/z 288.083057, Mass diff 0 (0.37 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(OC))CO3, Annotation [C16H13F2NO2-H]+, Rule of HR True"
+294.16528	2697498	"Theoretical m/z 294.165803, Mass diff 0 (0 ppm), Formula C20H21FN"
+295.16864	470029
+296.14456	3233900	"Theoretical m/z 296.144519, Mass diff 0 (0.14 ppm), SMILES FC=1C=CC=CC=1C3=NC(C2=CC=C(C=C2)C(C)(C)C)CO3, Annotation [C19H20FNO-H]+, Rule of HR True"
+297.1477	477878
+298.1037	696441	"Theoretical m/z 298.103789, Mass diff 0 (0.3 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(O))C(C)(C)C), Annotation [C18H19F2NO-5H]+, Rule of HR True"
+298.14029	1491603	"Theoretical m/z 298.140191, Mass diff 0 (0.33 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C1=CC=C(C=C1)C(C)(C)C)C), Annotation [C19H21F2N-3H]+, Rule of HR True"
+299.12412	775531	"Theoretical m/z 299.124206, Mass diff 0 (0.29 ppm), SMILES FC1=CC=CC(F)=C1COCCC2=CC=C(C=C2)C(C)(C)C, Annotation [C19H22F2O-5H]+, Rule of HR True"
+300.11939	28029058	"Theoretical m/z 300.119439, Mass diff 0 (0.16 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(O))C(C)(C)C), Annotation [C18H19F2NO-3H]+, Rule of HR True"
+301.12268	4898649
+302.09857	14561452	"Theoretical m/z 302.098713, Mass diff 0 (0.47 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(OCC))CO3, Annotation [C17H15F2NO2-H]+, Rule of HR True"
+303.10156	1956321
+306.12863	456581	"Theoretical m/z 306.129417, Mass diff 0 (0 ppm), Formula C20H17FNO"
+310.16006	413002	"Theoretical m/z 310.16018, Mass diff 0 (0.39 ppm), SMILES FC=2C=CC=CC=2(C=NCC=1C=CC(=CC=1(OCC))C(C)(C)C), Annotation [C20H24FNO-3H]+, Rule of HR True"
+311.16785	4202622
+312.15625	481173	"Theoretical m/z 312.156381, Mass diff 0 (0 ppm), Formula C20H20F2N"
+312.17587	5277008	"Theoretical m/z 312.17583, Mass diff 0 (0.13 ppm), SMILES FC=2C=CC=CC=2(C=NCC=1C=CC(=CC=1(OCC))C(C)(C)C), Annotation [C20H24FNO-H]+, Rule of HR True"
+313.17908	1541592
+314.13486	4603364	"Theoretical m/z 314.135095, Mass diff 0 (0.75 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO-3H]+, Rule of HR True"
+315.13745	1284063
+316.15103	529336	"Theoretical m/z 316.150745, Mass diff 0 (0.9 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO-H]+, Rule of HR True"
+321.15234	462266
+322.16049	477463	"Theoretical m/z 322.160155, Mass diff 0 (1.04 ppm), SMILES FC=2C=CC=CC=2(C=NC(C=1C=CC(=CC=1(OCC))C(C)(C)C)C), Annotation [C21H26FNO-5H]+, Rule of HR True"
+324.13919	706121	"Theoretical m/z 324.139428, Mass diff 0 (0.74 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC(=CC=2(OC))C(C)(C)C)CO3, Annotation [C20H22FNO2-3H]+, Rule of HR True"
+330.12982	23645208	"Theoretical m/z 330.129999, Mass diff 0 (0.54 ppm), SMILES FC2=CC=CC(F)=C2(C(O)=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO2-3H]+, Rule of HR True"
+331.13318	6445398
+332.1362	767018
+339.16287	4693150
+340.17084	5552209	"Theoretical m/z 340.170734, Mass diff 0 (0.31 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC(=CC=2(OCC))C(C)(C)C)CO3, Annotation [C21H24FNO2-H]+, Rule of HR True"
+341.17407	1090521
+342.12979	1221142	"Theoretical m/z 342.13056, Mass diff 0 (0 ppm), Formula C20H18F2NO2"
+344.14554	6455454	"Theoretical m/z 344.145649, Mass diff 0 (0.32 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC(=CC=2(OC))C(C)(C)C)CO3, Annotation [C20H21F2NO2-H]+, Rule of HR True"
+345.14893	1487209
+358.16104	1122816	"Theoretical m/z 358.16186, Mass diff 0 (0 ppm), Formula C21H22F2NO2"
+359.16888	8156903	"Theoretical m/z 359.169129, Mass diff 0 (0.69 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC(=CC=2(OCC))C(C)(C)C)CO3, Annotation [C21H23F2NO2]+, Rule of HR False"
+360.17233	1786570
+
+NAME: Fenarimol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2638.9
+PRECURSORMZ: 330.03189
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12Cl2N2O
+INCHIKEY: NHOWDZOIZKMVAI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 82
+71.08549	670201	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+74.01504	595705	"Theoretical m/z 74.015103, Mass diff 0 (0.85 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02291	2925243	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
+76.03072	1037844	"Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03851	1107208	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True"
+79.02904	4816816	"Theoretical m/z 79.029071, Mass diff 0 (0.4 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True"
+80.03684	1462167
+85.10114	869828	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+87.0229	834179	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.0307	1284801	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+93.03348	775182	"Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O"
+93.06986	820052	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+93.52684	1717461
+94.53465	615485
+97.10116	667022	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+102.04637	776070	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+107.02391	22439006	"Theoretical m/z 107.023988, Mass diff 0 (0.73 ppm), SMILES OCC1=CN=CN=C1, Annotation [C5H6N2O-3H]+, Rule of HR True"
+108.02724	2163833
+110.99952	3475377	"Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+112.00736	4267396
+112.99651	2228168
+114.00442	1790463
+128.04933	815041	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+128.06189	870423	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.04456	1195002	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+129.06973	1210518	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+137.01562	625914	"Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-3H]+, Rule of HR True"
+138.99442	53122348	"Theoretical m/z 138.994516, Mass diff 0 (0.69 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00557	4566163	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+139.99773	4070888
+140.99139	17512968
+141.9948	1202613
+148.00726	582654
+150.04634	1234035
+151.05408	1178591	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06195	3887622
+153.06525	646410
+163.05403	1208434	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.0618	875885
+174.01038	595067	"Theoretical m/z 174.010497, Mass diff 0 (0.67 ppm), SMILES N=CC(=C)CC1=CC=C(C=C1)Cl, Annotation [C10H10ClN-5H]+, Rule of HR True"
+176.06201	1447263	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+178.07756	557706	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+183.05521	2459753	"Theoretical m/z 183.055292, Mass diff 0 (0.45 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=CC=C2, Annotation [C11H10N2O-3H]+, Rule of HR True"
+186.04642	651930
+187.05409	2928918	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+188.06192	1831976
+189.06975	3665449	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.02902	1574258	"Theoretical m/z 190.029232, Mass diff 0 (1.12 ppm), SMILES N=CN=CCCC1=CC=C(C=C1)Cl, Annotation [C10H11ClN2-4H]+, Rule of HR False"
+190.07307	601008
+191.0369	7709706	"Theoretical m/z 191.037057, Mass diff 0 (0.82 ppm), SMILES N=CN=CCCC1=CC=C(C=C1)Cl, Annotation [C10H11ClN2-3H]+, Rule of HR True"
+192.04022	1142713
+193.03403	2492507
+199.03084	687335	"Theoretical m/z 199.030908, Mass diff 0 (0.34 ppm), SMILES C1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
+212.04919	545306	"Theoretical m/z 212.050024, Mass diff 0 (0 ppm), Formula C16H6N"
+214.06502	1904794	"Theoretical m/z 214.065674, Mass diff 0 (0 ppm), Formula C16H8N"
+215.0256	937784	"Theoretical m/z 215.025827, Mass diff 0 (1.05 ppm), SMILES OC(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C13H11ClO-3H]+, Rule of HR True"
+217.01633	776094	"Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O"
+219.03189	21464542	"Theoretical m/z 219.031971, Mass diff 0 (0.37 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=C(C=C2)Cl, Annotation [C11H9ClN2O-H]+, Rule of HR True"
+220.03516	2756768
+221.0289	6879330	"Theoretical m/z 221.024843, Mass diff -0.005 (0 ppm), Formula C8H11Cl2N2O"
+222.03212	972017
+223.03075	2085457	"Theoretical m/z 223.030898, Mass diff 0 (0.66 ppm), SMILES C=CC(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C15H13Cl-5H]+, Rule of HR True"
+225.02766	769996	"Theoretical m/z 225.023781, Mass diff -0.004 (0 ppm), Formula C12H11Cl2"
+242.08371	878355
+243.09196	935972	"Theoretical m/z 243.091668, Mass diff 0 (1.2 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C=3C=CC=CC=3, Annotation [C17H14N2-3H]+, Rule of HR True"
+250.04166	845536	"Theoretical m/z 250.041808, Mass diff 0 (0.59 ppm), SMILES N=CC(=C)C(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C16H14ClN-5H]+, Rule of HR True"
+251.00234	22635662	"Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C2=CC=CC=C2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True"
+252.00565	3326096
+252.99931	14305152
+254.00264	1975343
+254.99631	2496820
+277.0527	1290393	"Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2-3H]+, Rule of HR True"
+278.06149	589169
+279.0687	973641	"Theoretical m/z 279.068348, Mass diff 0 (1.26 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2-H]+, Rule of HR True"
+295.06323	7863919	"Theoretical m/z 295.063282, Mass diff 0 (0.18 ppm), SMILES OC(C1=CN=CN=C1)(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2O-H]+, Rule of HR True"
+296.06662	1564646
+297.06018	2637744
+313.02911	826499	"Theoretical m/z 313.029377, Mass diff 0 (0.85 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl, Annotation [C17H12Cl2N2-H]+, Rule of HR True"
+330.03189	4892489	"Theoretical m/z 330.032105, Mass diff 0 (0.65 ppm), SMILES OC(C1=CN=CN=C1)(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl, Annotation [C17H12Cl2N2O]+, Rule of HR False"
+331.0351	1080556
+332.02896	3088452
+333.03244	592646
+
+NAME: Fluquinconazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2744.9
+PRECURSORMZ: 347.8204
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H8Cl2FN5O
+INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 36
+81.01358	1289057	"Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F"
+94.02142	1609255
+100.0182	1968195	"Theoretical m/z 100.018724, Mass diff 0 (0 ppm), Formula C7H2N"
+108.02444	12140298	"Theoretical m/z 108.0244, Mass diff 0 (0.37 ppm), SMILES FC=1C=CC(N)=CC=1, Annotation [C6H6FN-3H]+, Rule of HR True"
+108.98404	3040830	"Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+123.99493	4653508	"Theoretical m/z 123.994851, Mass diff 0 (0.63 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
+125.99193	1613372
+132.96063	1704872	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+134.02748	2541698
+134.95766	1435434
+153.49156	1304755
+162.02245	1596435	"Theoretical m/z 162.022391, Mass diff 0 (0.37 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC1=2, Annotation [C8H5FN2O-2H]+, Rule of HR False"
+163.03024	2315931	"Theoretical m/z 163.030216, Mass diff 0 (0.15 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC1=2, Annotation [C8H5FN2O-H]+, Rule of HR True"
+170.01967	1593242	"Theoretical m/z 170.01728, Mass diff -0.003 (0 ppm), Formula C8H6ClFN"
+170.96376	1786652	"Theoretical m/z 170.963711, Mass diff 0 (0.29 ppm), SMILES C1=CC(=CC(=C1NC)Cl)Cl, Annotation [C7H7Cl2N-4H]+, Rule of HR False"
+172.96089	1719086
+244.02005	3025268	"Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO"
+258.02319	1872765
+263.0491	1302540	"Theoretical m/z 263.049977, Mass diff 0 (0 ppm), Formula C12H9ClFN4"
+272.01474	8430260	"Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=CN1C2=CC=C(C=C2)Cl), Annotation [C14H8ClFN2O-2H]+, Rule of HR False"
+274.01181	2714389	"Theoretical m/z 274.016513, Mass diff 0.004 (0 ppm), Formula C14HFN5O"
+278.06003	2173287
+286.01794	9264219	"Theoretical m/z 286.017785, Mass diff 0 (0.54 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(N)N1C2=CC=C(C=C2)Cl), Annotation [C14H9ClFN3O-3H]+, Rule of HR True"
+288.01489	2915285	"Theoretical m/z 288.01067, Mass diff -0.005 (0 ppm), Formula C11H9Cl2FN3O"
+298.01807	18740878	"Theoretical m/z 298.017791, Mass diff 0 (0.94 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(NC)N1C2=CC=C(C=C2)Cl), Annotation [C15H11ClFN3O-5H]+, Rule of HR True"
+299.02152	2915475
+300.01508	6215115
+306.9837	2154262	"Theoretical m/z 306.98357, Mass diff 0 (0.42 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=CN1C=2C=CC(=CC=2Cl)Cl), Annotation [C14H7Cl2FN2O-H]+, Rule of HR True"
+308.98074	1457014	"Theoretical m/z 308.974619, Mass diff -0.007 (0 ppm), Formula C12H4Cl2FN4O"
+313.02875	16573859	"Theoretical m/z 313.02868, Mass diff 0 (0.22 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(NC=N)N1C2=CC=C(C=C2)Cl), Annotation [C15H10ClFN4O-3H]+, Rule of HR True"
+314.03241	2695700
+315.02573	5301050	"Theoretical m/z 315.020427, Mass diff -0.006 (0 ppm), Formula C15H9Cl2N4"
+340.03989	124717632	"Theoretical m/z 340.0396, Mass diff 0 (0.85 ppm), SMILES O=C2C=4C=C(F)C=CC=4(N=C(N1N=CN=C1)N2C3=CC=C(C=C3)Cl), Annotation [C16H9ClFN5O-H]+, Rule of HR True"
+341.04352	20615764
+342.03674	39894556
+343.04047	6504804
+
+NAME: Flusilazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2204.8
+PRECURSORMZ: 315.10016
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H15F2N3Si
+INCHIKEY: FQKUGOMFVDPBIZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 45
+77.03853	1158263	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+89.03851	1002387	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04638	1401026	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05421	2696071	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+109.04477	1402735	"Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F"
+123.00593	3160621	"Theoretical m/z 123.00663, Mass diff 0 (0 ppm), Formula C6H4FSi"
+128.02734	4238068	"Theoretical m/z 128.024872, Mass diff -0.003 (0 ppm), Formula C7H2N3"
+137.0152	1247905	"Theoretical m/z 137.013973, Mass diff -0.002 (0 ppm), Formula C9HN2"
+139.03723	2350812	"Theoretical m/z 139.037387, Mass diff 0 (1.13 ppm), SMILES FC1=CC=C(C=C1)[Si]C, Annotation [C7H9FSi-H]+, Rule of HR True"
+150.04636	3303032	"Theoretical m/z 150.04675, Mass diff 0 (0 ppm), Formula C7H5FN3"
+151.05409	5032029	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06194	7226126	"Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3"
+153.06526	1725950
+155.03217	9296184	"Theoretical m/z 155.031702, Mass diff -0.001 (0 ppm), Formula C10H7Si"
+156.03548	1105660
+162.97023	1153571
+163.05412	1246724	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06184	1611630	"Theoretical m/z 164.0624, Mass diff 0 (0 ppm), Formula C8H7FN3"
+165.06984	8603766	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.01794	1684393
+166.07315	1905300
+170.05244	1542567	"Theoretical m/z 170.052979, Mass diff 0 (0 ppm), Formula C7H6F2N3"
+173.98109	2400518	"Theoretical m/z 173.980001, Mass diff -0.002 (0 ppm), Formula C11NSi"
+179.06032	1275898	"Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
+183.06041	3027305	"Theoretical m/z 183.061003, Mass diff 0 (0 ppm), Formula C13H8F"
+200.98676	5601740
+204.03232	2087135
+206.05437	28165986	"Theoretical m/z 206.054432, Mass diff 0 (0.3 ppm), SMILES FC1=CC=C(C=C1)[Si]CN2N=CN=C2, Annotation [C9H10FN3Si-H]+, Rule of HR True"
+207.05768	3096774
+208.05113	1056410
+213.05292	1041774	"Theoretical m/z 213.053033, Mass diff 0 (0.53 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=CC=C2)C, Annotation [C13H13FSi-3H]+, Rule of HR True"
+217.02795	2767585	"Theoretical m/z 217.027963, Mass diff 0 (0.06 ppm), SMILES FC1=CC=C(C=C1)[Si]C2=CC=C(F)C=C2, Annotation [C12H10F2Si-3H]+, Rule of HR True"
+219.04353	3066975	"Theoretical m/z 219.043613, Mass diff 0 (0.38 ppm), SMILES FC1=CC=C(C=C1)[Si]C2=CC=C(F)C=C2, Annotation [C12H10F2Si-H]+, Rule of HR True"
+220.07004	9147304	"Theoretical m/z 220.070072, Mass diff 0 (0.14 ppm), SMILES FC1=CC=C(C=C1)[Si](C)CN2N=CN=C2, Annotation [C10H12FN3Si-H]+, Rule of HR True"
+224.06485	5380861	"Theoretical m/z 224.064399, Mass diff -0.001 (0 ppm), Formula C12H10N3Si"
+231.04362	2915397	"Theoretical m/z 231.043603, Mass diff 0 (0.07 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)C, Annotation [C13H12F2Si-3H]+, Rule of HR True"
+233.05914	100236896	"Theoretical m/z 233.059253, Mass diff 0 (0.49 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)C, Annotation [C13H12F2Si-H]+, Rule of HR True"
+234.0631	12091318
+235.05589	4936842
+246.06699	4185578
+251.06963	9236836	"Theoretical m/z 251.06923, Mass diff -0.001 (0 ppm), Formula C16H12FSi"
+252.07362	1165000
+300.07614	4710592	"Theoretical m/z 300.076313, Mass diff 0 (0.58 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)CN3N=CN=C3, Annotation [C15H13F2N3Si-H]+, Rule of HR True"
+314.09168	8096411	"Theoretical m/z 314.092505, Mass diff 0 (0 ppm), Formula C16H14F2N3Si"
+315.10016	3931112
+
+NAME: Flutriafol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2126.7
+PRECURSORMZ: 296.14093
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H13F2N3O
+INCHIKEY: JWUCHKBSVLQQCO-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 27
+71.08549	940191	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+75.02293	2870467	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
+82.03996	8296118	"Theoretical m/z 82.039974, Mass diff 0 (0.17 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+83.04773	9368567
+94.02133	618521	"Theoretical m/z 94.02133, Mass diff 0 (0 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-2H]+, Rule of HR False"
+95.02912	5892988	"Theoretical m/z 95.029155, Mass diff 0 (0.37 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True"
+96.03693	864981	"Theoretical m/z 96.03698, Mass diff 0 (0.52 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F]+, Rule of HR False"
+109.04479	1862757	"Theoretical m/z 109.044803, Mass diff 0 (0.12 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-H]+, Rule of HR True"
+113.03971	976486	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
+123.02395	60428452	"Theoretical m/z 123.024072, Mass diff 0 (0.99 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
+124.02734	3755203
+138.04747	1497797	"Theoretical m/z 138.047553, Mass diff 0 (0.6 ppm), SMILES FC1=CC=C(C=C1)C(O)C, Annotation [C8H9FO-2H]+, Rule of HR False"
+164.06172	30301746	"Theoretical m/z 164.0624, Mass diff 0 (0 ppm), Formula C8H7FN3"
+165.06522	3234874
+169.04459	875485	"Theoretical m/z 169.045353, Mass diff 0 (0 ppm), Formula C12H6F"
+170.05254	3336211	"Theoretical m/z 170.052979, Mass diff 0 (0 ppm), Formula C7H6F2N3"
+177.04651	721854	"Theoretical m/z 177.045867, Mass diff 0.001 (3.63 ppm), SMILES FC1=CC=C(C=C1)C(O)CNC=N, Annotation [C9H11FN2O-5H]+, Rule of HR True"
+178.05429	1774418
+179.04359	691676	"Theoretical m/z 179.04208, Mass diff -0.002 (0 ppm), Formula C9H5F2N2"
+183.06041	879355	"Theoretical m/z 183.060449, Mass diff 0 (0.21 ppm), SMILES FC1=CC=CC=C1CC2=CC=CC=C2, Annotation [C13H11F-3H]+, Rule of HR True"
+188.04314	844864
+198.04746	676295	"Theoretical m/z 198.047543, Mass diff 0 (0.42 ppm), SMILES FC1=CC=CC=C1C(O)C2=CC=CC=C2, Annotation [C13H11FO-4H]+, Rule of HR False"
+201.05093	2272442	"Theoretical m/z 201.051034, Mass diff 0 (0.52 ppm), SMILES FC1=CC=C(C=C1)CC2=CC=CC=C2(F), Annotation [C13H10F2-3H]+, Rule of HR True"
+213.99322	836998
+214.05864	693542
+219.06151	25785398	"Theoretical m/z 219.061603, Mass diff 0 (0.43 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CC=CC=C2(F), Annotation [C13H10F2O-H]+, Rule of HR True"
+220.06482	3504351
+
+NAME: Hexaconazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2125.5
+PRECURSORMZ: 281.05115
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H17Cl2N3O
+INCHIKEY: STMIIPIFODONDC-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 78
+70.07771	471299	"Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
+71.08552	961984	"Theoretical m/z 71.085529, Mass diff 0 (0.13 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
+75.02294	882875	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+82.03997	20313164	"Theoretical m/z 82.039974, Mass diff 0 (0.05 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+83.04775	16717919
+84.05115	988773
+85.06477	386637	"Theoretical m/z 85.06479, Mass diff 0 (0.24 ppm), SMILES OCCCCC, Annotation [C5H12O-3H]+, Rule of HR True"
+85.10116	1229440	"Theoretical m/z 85.101177, Mass diff 0 (0.2 ppm), SMILES CCCCCC, Annotation [C6H14-H]+, Rule of HR True"
+89.03855	1335250	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+95.02914	538451
+99.02286	766326	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+102.04638	381530	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+108.98395	1108567	"Theoretical m/z 108.983957, Mass diff 0 (0.06 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.04481	1250968
+109.99175	451810
+110.99957	1898976	"Theoretical m/z 110.999607, Mass diff 0 (0.33 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+112.00744	739131
+113.03984	477809	"Theoretical m/z 113.039125, Mass diff -0.001 (0 ppm), Formula C9H5"
+114.04648	390690
+115.05421	910209	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+124.02737	999879	"Theoretical m/z 124.027765, Mass diff 0 (0 ppm), Formula C2H7ClN3O"
+125.01522	2707896	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.01228	773756
+131.04913	563812	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+136.00746	958524
+138.0475	501251
+139.00568	2290502	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+141.00276	668055
+142.07767	517245
+143.08553	890580	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.96062	594453	"Theoretical m/z 144.960636, Mass diff 0 (0.11 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
+146.97621	2553312	"Theoretical m/z 146.976286, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True"
+148.97333	1923372
+149.01529	522053	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+153.01007	514209	"Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
+158.97629	8857726	"Theoretical m/z 158.976276, Mass diff 0 (0.09 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+159.97957	612653
+160.97331	5680816
+161.97658	647788
+162.97035	1317060
+167.08542	404691	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+170.9762	911401	"Theoretical m/z 170.976281, Mass diff 0 (0.48 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-3H]+, Rule of HR True"
+172.95563	9107831	"Theoretical m/z 172.955545, Mass diff 0 (0.49 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
+173.95894	621762
+174.97119	14626509	"Theoretical m/z 174.971195, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-H]+, Rule of HR True"
+175.97452	959477
+176.96823	6557888
+177.97156	405001
+178.05431	1892483
+178.96526	809461
+179.04352	695831
+180.05133	578819
+184.9919	599997	"Theoretical m/z 184.991937, Mass diff 0 (0.2 ppm), SMILES C1=CC(=CC(=C1C(C)C)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True"
+186.98891	1136936
+187.97896	661225	"Theoretical m/z 187.979025, Mass diff 0 (0.35 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C8H8Cl2O-2H]+, Rule of HR False"
+188.04312	655342
+188.98666	1704852	"Theoretical m/z 188.98685, Mass diff 0 (1.01 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"
+189.97614	446378
+190.98387	617181
+213.02324	1797212	"Theoretical m/z 213.023233, Mass diff 0 (0.03 ppm), SMILES C1=CC(=CC(=C1CCCCC)Cl)Cl, Annotation [C11H14Cl2-3H]+, Rule of HR True"
+213.9933	37508360
+214.99651	4488483
+215.02019	1003246
+215.9904	23643660
+216.99362	2609010
+217.98744	3763424
+220.06488	694840
+231.03383	9815807	"Theoretical m/z 231.033802, Mass diff 0 (0.12 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CCCC, Annotation [C11H14Cl2O-H]+, Rule of HR True"
+232.03711	1120655
+233.03084	6273470
+234.03398	740520
+235.02791	981650
+256.00375	5845720	"Theoretical m/z 256.003894, Mass diff 0 (0.56 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CN2N=CN=C2, Annotation [C10H9Cl2N3O-H]+, Rule of HR True"
+257.00714	679775
+258.00092	3617490
+259.00458	388104
+259.99802	502557
+278.10553	1078804	"Theoretical m/z 278.105457, Mass diff 0 (0.26 ppm), SMILES OC(C=1C=CC=CC=1Cl)(CN2N=CN=C2)CCCC, Annotation [C14H18ClN3O-H]+, Rule of HR True"
+
+NAME: Nuarimol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2440.1
+PRECURSORMZ: 314.0614
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12ClFN2O
+INCHIKEY: SAPGTCDSBGMXCD-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 102
+74.01505	554866	"Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02291	3019464	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
+76.0307	531990	"Theoretical m/z 76.030753, Mass diff 0 (0.69 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03852	487245	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True"
+79.02904	4850430	"Theoretical m/z 79.029071, Mass diff 0 (0.4 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True"
+80.03685	1450963
+85.02601	1144187
+85.10114	503153	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+87.0229	425903	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.0307	454083	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+93.03346	667561	"Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O"
+93.06987	604295	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+93.52683	769626
+94.02132	448066
+95.02908	2844297	"Theoretical m/z 95.029155, Mass diff 0 (0.79 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True"
+96.03691	695908
+98.03616	488356
+103.52988	1024818
+104.06198	466403	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06986	485936	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.02392	23990402	"Theoretical m/z 107.023988, Mass diff 0 (0.64 ppm), SMILES OCC1=CN=CN=C1, Annotation [C5H6N2O-3H]+, Rule of HR True"
+108.02721	1680102
+110.9995	1719322	"Theoretical m/z 110.999607, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+112.00734	4597122
+112.99649	1374069
+113.03954	770367	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
+114.00442	1719256
+120.03691	897357
+123.02393	17954754	"Theoretical m/z 123.024072, Mass diff 0 (1.15 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
+124.02734	1236054
+129.0446	751876	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+129.06975	862214	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.02908	566320	"Theoretical m/z 131.029159, Mass diff 0 (0.6 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-5H]+, Rule of HR True"
+131.0854	372047	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.03682	670650
+133.04468	478919	"Theoretical m/z 133.044809, Mass diff 0 (0.97 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True"
+138.99442	36646700	"Theoretical m/z 138.994516, Mass diff 0 (0.69 ppm), SMILES OCC1=CC=CC=C1Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00558	1940782	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+139.99773	2534118
+140.99139	11951116	"Theoretical m/z 140.990731, Mass diff -0.001 (0 ppm), Formula C7H3ClF"
+141.99483	829671
+147.04768	463992
+148.05551	1105021	"Theoretical m/z 148.055703, Mass diff 0 (1.31 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True"
+149.02328	395412
+150.04628	513922
+152.06198	504494
+155.0602	441640
+158.03999	436911	"Theoretical m/z 158.040053, Mass diff 0 (0.4 ppm), SMILES FC1=CC=C(C=C1)CC(=C)C=N, Annotation [C10H10FN-5H]+, Rule of HR True"
+168.03691	589364
+169.04468	642426
+170.0525	4201439
+171.06033	1280596
+174.05873	1099569
+175.06656	8646483	"Theoretical m/z 175.066598, Mass diff 0 (0.22 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True"
+176.06979	1261020
+181.04466	872685	"Theoretical m/z 181.044799, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC=2, Annotation [C13H11F-5H]+, Rule of HR True"
+182.05254	525673
+183.06042	2904613	"Theoretical m/z 183.060449, Mass diff 0 (0.16 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC=2, Annotation [C13H11F-3H]+, Rule of HR True"
+184.06366	442108
+187.05414	1315392	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+191.03694	2205668	"Theoretical m/z 191.037057, Mass diff 0 (0.61 ppm), SMILES N=CN=CCCC1=CC=CC=C1Cl, Annotation [C10H11ClN2-3H]+, Rule of HR True"
+193.03407	677239
+194.05252	681852
+196.06815	1049600
+197.05093	395906	"Theoretical m/z 197.051501, Mass diff 0 (0 ppm), Formula C12H6FN2"
+199.0553	877211	"Theoretical m/z 199.055368, Mass diff 0 (0.34 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC=2, Annotation [C13H11FO-3H]+, Rule of HR True"
+201.04575	790741	"Theoretical m/z 201.046558, Mass diff 0.001 (4.02 ppm), SMILES C1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H11Cl-H]+, Rule of HR True"
+202.05344	553273
+203.06136	20662322	"Theoretical m/z 203.061512, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CN=CN=C2, Annotation [C11H9FN2O-H]+, Rule of HR True"
+204.06476	2676294
+205.04477	1554703	"Theoretical m/z 205.044804, Mass diff 0 (0.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC=2, Annotation [C15H13F-7H]+, Rule of HR True"
+206.05263	1443941
+207.06041	7018120	"Theoretical m/z 207.060454, Mass diff 0 (0.21 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC=2, Annotation [C15H13F-5H]+, Rule of HR True"
+208.06345	1818213
+209.01149	500756
+217.02136	666124	"Theoretical m/z 217.021478, Mass diff 0 (0.54 ppm), SMILES FC1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True"
+219.03189	4831986	"Theoretical m/z 219.031971, Mass diff 0 (0.37 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=CC=C2Cl, Annotation [C11H9ClN2O-H]+, Rule of HR True"
+220.03522	554730
+221.0289	1460259	"Theoretical m/z 221.028179, Mass diff -0.001 (0 ppm), Formula C11H7ClFN2"
+222.07109	502452	"Theoretical m/z 222.071349, Mass diff 0 (1.17 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC=2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True"
+223.05554	372669	"Theoretical m/z 223.055373, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC=2, Annotation [C15H13FO-5H]+, Rule of HR True"
+232.0556	1186560	"Theoretical m/z 232.055699, Mass diff 0 (0.43 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FN-7H]+, Rule of HR True"
+234.07129	1571405	"Theoretical m/z 234.071349, Mass diff 0 (0.25 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FN-5H]+, Rule of HR True"
+235.03192	35328760	"Theoretical m/z 235.032047, Mass diff 0 (0.54 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CC=CC=C2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True"
+236.03523	4887810
+237.0289	11317503
+238.03221	1565107
+252.08177	482647	"Theoretical m/z 252.081918, Mass diff 0 (0.59 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FNO-3H]+, Rule of HR True"
+260.07458	531308
+261.08228	1931605	"Theoretical m/z 261.082239, Mass diff 0 (0.16 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2-3H]+, Rule of HR True"
+262.0899	883211
+263.09863	372243	"Theoretical m/z 263.097889, Mass diff 0.001 (2.82 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2-H]+, Rule of HR True"
+277.07712	493782	"Theoretical m/z 277.078993, Mass diff 0.002 (6.76 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C)C2=CC=CC=C2Cl, Annotation [C16H14ClFO+H]+, Rule of HR True"
+278.08536	390067
+279.09274	7937537	"Theoretical m/z 279.092823, Mass diff 0 (0.3 ppm), SMILES FC1=CC=C(C=C1)C(O)(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2O-H]+, Rule of HR True"
+280.09613	1467844
+297.05896	1448550	"Theoretical m/z 297.058918, Mass diff 0 (0.14 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C3=CC=CC=C3Cl, Annotation [C17H12ClFN2-H]+, Rule of HR True"
+313.05356	594315	"Theoretical m/z 313.054394, Mass diff 0 (0 ppm), Formula C17H11ClFN2O"
+314.0614	9149115	"Theoretical m/z 314.061677, Mass diff 0 (0.88 ppm), SMILES FC1=CC=C(C=C1)C(O)(C2=CN=CN=C2)C3=CC=CC=C3Cl, Annotation [C17H12ClFN2O]+, Rule of HR False"
+315.06476	1868459
+316.05862	3051729
+317.06219	622964
+
+NAME: Paclobutrazol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2084
+PRECURSORMZ: 281.05081
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H20ClN3O
+INCHIKEY: RMOGWMIKYWRTKW-LSLKUGRBSA-N
+INCHI: 
+SMILES: CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 52
+70.07766	777223	"Theoretical m/z 70.077704, Mass diff 0 (0.63 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
+77.0385	1057042	"Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+82.03991	4686852	"Theoretical m/z 82.039974, Mass diff 0 (0.78 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+87.04402	327086
+89.03849	3387576	"Theoretical m/z 89.038575, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04635	802208	"Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05416	757170	"Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+98.9995	753027	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+101.03849	391656	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+102.04631	728635	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05413	3810140	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06193	465570	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+112.05042	2274769	"Theoretical m/z 112.050541, Mass diff 0 (1.08 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
+115.05412	584565	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04933	452874	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.06974	758120	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+125.01514	26005248	"Theoretical m/z 125.015255, Mass diff 0 (0.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01848	2336147
+127.01213	8615826
+128.01546	733340
+128.06187	920166	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+131.04903	1215365	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+132.05682	3377329	"Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
+133.06024	327068
+133.06461	704236
+137.01514	346953	"Theoretical m/z 137.015252, Mass diff 0 (0.82 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-3H]+, Rule of HR True"
+138.02296	5292454
+139.03075	1882017	"Theoretical m/z 139.030903, Mass diff 0 (1.1 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True"
+140.01996	1615077
+141.06969	691516	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+149.01515	3578290	"Theoretical m/z 149.015258, Mass diff 0 (0.72 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-5H]+, Rule of HR True"
+151.01218	1299388
+152.02609	527776	"Theoretical m/z 152.026147, Mass diff 0 (0.38 ppm), SMILES NCCC1=CC=C(C=C1)Cl, Annotation [C8H10ClN-3H]+, Rule of HR True"
+153.03384	461322	"Theoretical m/z 153.033972, Mass diff 0 (0.86 ppm), SMILES NCCC1=CC=C(C=C1)Cl, Annotation [C8H10ClN-2H]+, Rule of HR False"
+164.02599	804393	"Theoretical m/z 164.026153, Mass diff 0 (0.99 ppm), SMILES C=1C=C(C=CC=1CCNC)Cl, Annotation [C9H12ClN-5H]+, Rule of HR True"
+165.01028	321132	"Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
+167.02571	10998176	"Theoretical m/z 167.025827, Mass diff 0 (0.7 ppm), SMILES OCCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClO-3H]+, Rule of HR True"
+168.02901	925670
+169.0227	3343408
+170.02605	487824
+179.03694	764076	"Theoretical m/z 179.037057, Mass diff 0 (0.65 ppm), SMILES N=CNCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClN2-3H]+, Rule of HR True"
+191.03691	1115233	"Theoretical m/z 191.037047, Mass diff 0 (0.72 ppm), SMILES N(=CNCCC1=CC=C(C=C1)Cl)C, Annotation [C10H13ClN2-5H]+, Rule of HR True"
+206.04784	820318	"Theoretical m/z 206.047947, Mass diff 0 (0.52 ppm), SMILES N=1C=NN(C=1)CCC2=CC=C(C=C2)Cl, Annotation [C10H10ClN3-H]+, Rule of HR True"
+208.04483	434325
+209.01141	357068	"Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2"
+218.04785	4171030	"Theoretical m/z 218.047952, Mass diff 0 (0.47 ppm), SMILES N=1C=NN(C=1)C(C)CC2=CC=C(C=C2)Cl, Annotation [C11H12ClN3-3H]+, Rule of HR True"
+219.05109	489032
+220.04486	1272641
+236.0583	31913978	"Theoretical m/z 236.058521, Mass diff 0 (0.94 ppm), SMILES OCC(N1N=CN=C1)CC2=CC=C(C=C2)Cl, Annotation [C11H12ClN3O-H]+, Rule of HR True"
+237.06157	4053188
+238.05525	9724929
+239.05855	1252417
+
+NAME: Penconazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2037.7
+PRECURSORMZ: 281.05112
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H15Cl2N3
+INCHIKEY: WKBPZYKAUNRMKP-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 48
+75.0229	781707	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+82.03993	1512594	"Theoretical m/z 82.039974, Mass diff 0 (0.53 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+89.03851	1770592	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+99.02286	1231502	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+101.03854	641461	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+102.04635	2572725	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+115.05415	2852992	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.062	735470	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+122.99947	3844660	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+124.00734	1138949
+124.99654	1810725
+128.06192	1344626	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06972	1719375	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+136.00735	1287412
+137.01517	2984302	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.00433	818464
+139.01218	1050652
+149.0152	991194	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02303	900272
+151.03081	1260510	"Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
+157.06343	1391602
+158.9762	51249868	"Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+159.97954	3761743
+160.97314	33606048
+161.9765	2667514
+162.97018	5920022
+163.97353	873290
+171.98395	2695599
+172.99194	621594	"Theoretical m/z 172.991932, Mass diff 0 (0.05 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-H]+, Rule of HR True"
+173.98108	1713296
+179.06215	693176	"Theoretical m/z 179.062204, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=C(C=1)C(C)CCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True"
+184.99191	778049	"Theoretical m/z 184.991937, Mass diff 0 (0.15 ppm), SMILES C1=CC(=CC(=C1CCC)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True"
+185.99968	5883386
+186.98888	961392
+187.99667	3822187
+192.0321	4223768	"Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3"
+194.02927	1330532
+201.0231	724835	"Theoretical m/z 201.023227, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1CCCC)Cl)Cl, Annotation [C10H12Cl2-H]+, Rule of HR True"
+204.0322	1753017	"Theoretical m/z 204.032297, Mass diff 0 (0.47 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True"
+206.0479	2957324	"Theoretical m/z 206.047947, Mass diff 0 (0.23 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True"
+208.04492	870276
+212.98535	4536072
+213.99318	954634	"Theoretical m/z 213.993878, Mass diff 0 (0 ppm), Formula C8H6Cl2N3"
+214.98238	2770725
+248.09474	61993232	"Theoretical m/z 248.094898, Mass diff 0 (0.64 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC=CC=2Cl)CCC, Annotation [C13H16ClN3-H]+, Rule of HR True"
+249.09804	8792173
+250.09166	19806074
+251.09502	2773022
+
+NAME: Propiconazole_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2404.4
+PRECURSORMZ: 331.11655
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17Cl2N3O2
+INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 83
+69.06986	374345	"Theoretical m/z 69.069879, Mass diff 0 (0.27 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
+70.07771	108591	"Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
+71.08551	246864	"Theoretical m/z 71.085529, Mass diff 0 (0.27 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
+72.08886	33454
+75.02293	72094	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+81.06989	56877	"Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07772	188511	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+83.08549	124321	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.09336	129143	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+85.10116	435326	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+86.07258	50625	"Theoretical m/z 86.072615, Mass diff 0 (0.41 ppm), SMILES OC(C)CCC, Annotation [C5H12O-2H]+, Rule of HR False"
+87.04408	49693	"Theoretical m/z 87.044053, Mass diff 0 (0.31 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True"
+89.03851	27953	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05424	58124	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06988	36372	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+97.0648	78188	"Theoretical m/z 97.064789, Mass diff 0 (0.12 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+97.10121	59692	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+99.04407	128573	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
+99.11681	115079	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
+102.06305	27917
+108.98392	146222	"Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99192	59752
+110.98106	83025
+111.1168	121702	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+111.98869	34389
+112.12456	84335
+113.13237	71737	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
+114.06748	83247
+117.06982	30239	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07772	27283
+122.99961	32219	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.13245	21243	"Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17"
+127.07531	26058	"Theoretical m/z 127.075357, Mass diff 0 (0.37 ppm), SMILES O1CC(OC1C)CCC, Annotation [C7H14O2-3H]+, Rule of HR True"
+127.14804	64824
+128.04678	175212
+129.05452	854890
+131.08543	75905	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+136.00728	39586
+137.98663	39426	"Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
+138.99454	122317	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+141.06984	24927	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.06245	20461
+144.9605	44289
+146.05731	66395
+146.95763	147665
+147.06512	363193
+149.02318	202908
+153.16408	23730
+158.97627	81515	"Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+160.97314	42487
+162.97017	24191	"Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O"
+165.07008	40091	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+172.95558	2041850	"Theoretical m/z 172.955545, Mass diff 0 (0.2 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
+173.95895	55413
+174.95261	1562774
+175.14818	29927
+175.95593	43979
+176.94969	189062
+177.95302	25521
+190.96605	548220	"Theoretical m/z 190.966114, Mass diff 0 (0.33 ppm), SMILES OC(O)C=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
+191.96922	55277
+192.96315	405076	"Theoretical m/z 192.96118, Mass diff -0.003 (0 ppm), Formula C10H3Cl2"
+194.96008	72286
+204.03244	23377	"Theoretical m/z 204.032297, Mass diff 0 (0.7 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True"
+206.04823	28156	"Theoretical m/z 206.047947, Mass diff 0 (1.38 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True"
+209.02925	64311
+219.13808	27649
+223.16927	23549
+237.05829	90879	"Theoretical m/z 237.056143, Mass diff -0.003 (0 ppm), Formula C9H15Cl2N2O"
+242.18291	41829
+257.22656	22433
+259.02869	1172930	"Theoretical m/z 259.028705, Mass diff 0 (0.06 ppm), SMILES O1CC(OC1C=2C=CC(=CC=2Cl)Cl)CCC, Annotation [C12H14Cl2O2-H]+, Rule of HR True"
+259.1904	24726
+260.03201	66855
+260.19412	33289
+261.02573	835554
+262.02896	96908
+263.02277	150739
+272.02679	29535
+282.05261	22174	"Theoretical m/z 282.056478, Mass diff 0.003 (0 ppm), Formula C13H14Cl2N3"
+324.98645	25470
+327.25314	51232
+429.0892	39122
+
+NAME: Propiconazole_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2412
+PRECURSORMZ: 306.10004
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17Cl2N3O2
+INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 44
+67.05418	552821	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+68.06202	1030209	"Theoretical m/z 68.062054, Mass diff 0 (0.5 ppm), SMILES CCCCC, Annotation [C5H12-4H]+, Rule of HR False"
+69.06982	3584596	"Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
+70.07767	296247	"Theoretical m/z 70.077704, Mass diff 0 (0.48 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
+74.01501	327151	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02289	423811	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+82.03995	412855	"Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+85.06477	502707	"Theoretical m/z 85.06479, Mass diff 0 (0.24 ppm), SMILES OC(C)CCC, Annotation [C5H12O-3H]+, Rule of HR True"
+85.10113	405487	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+86.07256	979517	"Theoretical m/z 86.072615, Mass diff 0 (0.64 ppm), SMILES OC(C)CCC, Annotation [C5H12O-2H]+, Rule of HR False"
+99.02284	440748	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+108.98392	1425409	"Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99174	640839
+110.98093	740707
+122.99948	723636	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+128.00218	311983	"Theoretical m/z 128.00338, Mass diff 0.001 (0 ppm), Formula C3H8Cl2N"
+128.06192	703160	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+136.00735	454881
+137.98656	670044	"Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
+138.99443	974958	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+140.99138	296370
+144.96043	738910	"Theoretical m/z 144.960636, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
+146.97612	958672	"Theoretical m/z 146.976286, Mass diff 0 (1.13 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True"
+148.97328	421393
+158.9762	1238744	"Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+160.97322	768016
+162.97041	313978	"Theoretical m/z 162.971745, Mass diff 0.001 (0 ppm), Formula C6H5Cl2O"
+172.95554	27286380	"Theoretical m/z 172.955545, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
+173.95885	2084001
+174.95248	17524622
+175.95583	1373581
+176.94952	2821346
+190.96594	9788582	"Theoretical m/z 190.966114, Mass diff 0 (0.91 ppm), SMILES OC(O)C=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
+191.96925	742698
+192.9631	6309526	"Theoretical m/z 192.96118, Mass diff -0.002 (0 ppm), Formula C10H3Cl2"
+193.96643	443129
+194.96013	1008784
+206.04793	605781	"Theoretical m/z 206.047947, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True"
+256.00366	275476	"Theoretical m/z 256.003894, Mass diff 0 (0.92 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CN2N=CN=C2, Annotation [C10H9Cl2N3O-H]+, Rule of HR True"
+259.02862	16228730	"Theoretical m/z 259.028705, Mass diff 0 (0.33 ppm), SMILES O1CC(OC1C=2C=CC(=CC=2Cl)Cl)CCC, Annotation [C12H14Cl2O2-H]+, Rule of HR True"
+260.03195	2049103
+261.0256	10371682
+262.02893	1315964
+263.02258	1715132
+
+NAME: Tebuconazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2434.3
+PRECURSORMZ: 294.11774
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H22ClN3O
+INCHIKEY: PXMNMQRDXWABCY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 57
+67.05418	607234	"Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CC(C)(C)C, Annotation [C5H12-5H]+, Rule of HR True"
+70.03995	5693050	"Theoretical m/z 70.039976, Mass diff 0 (0.37 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
+77.03853	1026488	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04639	322875	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05419	387318	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+81.06986	385668	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.03995	5327692	"Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+83.04775	4562284
+85.06475	1316042	"Theoretical m/z 85.06479, Mass diff 0 (0.47 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-3H]+, Rule of HR True"
+85.10114	1544027	"Theoretical m/z 85.101177, Mass diff 0 (0.43 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True"
+89.03853	3420965	"Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04639	661825	"Theoretical m/z 90.046401, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05419	763119	"Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+98.99954	1153934	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+99.08038	401386	"Theoretical m/z 99.080444, Mass diff 0 (-0.65 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
+102.04636	335839	"Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
+103.05417	2872456	"Theoretical m/z 103.054223, Mass diff 0 (0.52 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+113.01512	336836	"Theoretical m/z 113.015257, Mass diff 0 (1.21 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl+H]+, Rule of HR True"
+115.05418	574010	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06979	326450	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+125.01518	27428650	"Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.0185	2004723
+127.01217	9155065
+128.0619	1995640	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06973	1886801	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07761	488698
+138.023	2164505
+139.03079	2351902	"Theoretical m/z 139.030903, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True"
+140.02002	945208
+141.0278	1233634
+145.0647	535432	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+150.10251	1154491	"Theoretical m/z 150.102578, Mass diff 0 (0.46 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True"
+151.03081	371038	"Theoretical m/z 151.030908, Mass diff 0 (0.65 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True"
+153.04646	2277470	"Theoretical m/z 153.046558, Mass diff 0 (0.64 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True"
+155.06023	1360103
+162.02301	1040506
+163.03081	5861830	"Theoretical m/z 163.030898, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True"
+164.0342	1407540
+164.11816	539679	"Theoretical m/z 164.118219, Mass diff 0 (0.36 ppm), SMILES N=1C=NN(C=1)CC(C)C(C)(C)C, Annotation [C9H17N3-3H]+, Rule of HR True"
+165.02792	3574452
+165.04649	1641240	"Theoretical m/z 165.046548, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-3H]+, Rule of HR True"
+166.04982	521266
+167.04355	853152
+168.11307	1260663	"Theoretical m/z 168.113132, Mass diff 0 (0.37 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
+181.04131	500657	"Theoretical m/z 181.041467, Mass diff 0 (0.87 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-3H]+, Rule of HR True"
+183.03841	334641
+192.03212	704434	"Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3"
+205.07787	755154	"Theoretical m/z 205.077849, Mass diff 0 (0.1 ppm), SMILES C=1C=C(C=CC=1CCC(C)C(C)C)Cl, Annotation [C13H19Cl-5H]+, Rule of HR True"
+207.09346	2399679	"Theoretical m/z 207.0935, Mass diff 0 (0.19 ppm), SMILES C=1C=C(C=CC=1CCC(C)C(C)C)Cl, Annotation [C13H19Cl-3H]+, Rule of HR True"
+208.09683	446162
+209.0905	673128
+250.074	31522050	"Theoretical m/z 250.074161, Mass diff 0 (0.64 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-H]+, Rule of HR True"
+251.07732	3957559
+252.07097	9784922
+253.07431	1224176
+274.11029	1039882	"Theoretical m/z 274.110559, Mass diff 0 (0.98 ppm), SMILES N=1C=NN(C=1)CC(CCC2=CC=C(C=C2)Cl)C(C)C, Annotation [C15H20ClN3-3H]+, Rule of HR True"
+276.10751	343220
+
+NAME: Tetraconazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2000.4
+PRECURSORMZ: 343.69571
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H11Cl2F4N3O
+INCHIKEY: LQDARGUHUSPFNL-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 47
+82.03997	1732578	"Theoretical m/z 82.039974, Mass diff 0 (0.05 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+89.03856	1807605	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+99.02293	1455918	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+101.0009	1827911	"Theoretical m/z 101.000888, Mass diff 0 (0.11 ppm), SMILES FC(F)C(F)F, Annotation [C2H2F4-H]+, Rule of HR True"
+102.04641	2180031	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+115.05421	1633578	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+122.99954	1947191	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.01524	2014918	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+129.06981	870774	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+136.00745	7076328	"Theoretical m/z 136.007778, Mass diff 0 (0 ppm), Formula C3H4ClFN3"
+137.01523	3412645	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.00444	2388037
+139.01222	1031605	"Theoretical m/z 139.012609, Mass diff 0 (0 ppm), Formula C5H6ClF2"
+149.01529	2164217	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02307	1748540	"Theoretical m/z 150.023428, Mass diff 0 (0 ppm), Formula C4H6ClFN3"
+151.01227	1138894	"Theoretical m/z 151.012609, Mass diff 0 (0 ppm), Formula C6H6ClF2"
+152.00236	1108819	"Theoretical m/z 152.002693, Mass diff 0 (0 ppm), Formula C3H4ClFN3O"
+155.00568	841697	"Theoretical m/z 155.006381, Mass diff 0 (0 ppm), Formula C8H5ClF"
+158.97627	8414278	"Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+160.97331	5608647	"Theoretical m/z 160.973637, Mass diff 0 (0 ppm), Formula C4H5Cl2F2"
+163.00566	1626878	"Theoretical m/z 163.006301, Mass diff 0 (0 ppm), Formula C8H4ClN2"
+169.02145	1030308	"Theoretical m/z 169.022031, Mass diff 0 (0 ppm), Formula C9H7ClF"
+170.97626	9482360	"Theoretical m/z 170.976281, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-3H]+, Rule of HR True"
+171.98404	2159878	"Theoretical m/z 171.984107, Mass diff 0 (0.39 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-2H]+, Rule of HR False"
+172.97339	6383674	"Theoretical m/z 172.973637, Mass diff 0 (0 ppm), Formula C5H5Cl2F2"
+173.98117	1413345
+174.9704	1361189
+183.0791	838764	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
+184.99199	2360936	"Theoretical m/z 184.991937, Mass diff 0 (0.29 ppm), SMILES C1=CC(=CC(=C1C(C)C)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True"
+185.97461	1373520	"Theoretical m/z 185.974666, Mass diff 0 (0 ppm), Formula C10HClNO"
+186.98898	1624848	"Theoretical m/z 186.989287, Mass diff 0 (0 ppm), Formula C6H7Cl2F2"
+187.97162	910047	"Theoretical m/z 187.971473, Mass diff -0.001 (0 ppm), Formula C7HClF2NO"
+190.98244	3624490	"Theoretical m/z 190.983059, Mass diff 0 (0 ppm), Formula C8H6Cl2F"
+191.03702	1100721	"Theoretical m/z 191.037601, Mass diff 0 (0 ppm), Formula C10H8ClN2"
+192.97968	1866486	"Theoretical m/z 192.979865, Mass diff 0 (0 ppm), Formula C5H6Cl2F3"
+204.03232	2570214	"Theoretical m/z 204.032297, Mass diff 0 (0.12 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True"
+206.02934	826459	"Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3"
+212.98544	991765	"Theoretical m/z 212.986093, Mass diff 0 (0 ppm), Formula C5H7Cl2F4"
+218.04804	3796232	"Theoretical m/z 218.047952, Mass diff 0 (0.4 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC=CC=2Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True"
+220.045	1117666
+254.02451	3515113	"Theoretical m/z 254.024631, Mass diff 0 (0.48 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H11Cl2N3-H]+, Rule of HR True"
+256.02154	2055892
+267.01935	3046316	"Theoretical m/z 267.019433, Mass diff 0 (0.31 ppm), SMILES FC(F)C(F)(F)OCC(C=1C=CC=CC=1Cl)C, Annotation [C11H11ClF4O-3H]+, Rule of HR True"
+336.052	81645312
+337.05554	11051118
+338.04883	26127950
+339.0527	3540245
+
+NAME: Triadimenol_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2056.9
+PRECURSORMZ: 283.04742
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H18ClN3O2
+INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 54
+70.03994	5573554	"Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
+71.0433	239457
+72.98392	430453	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+73.04674	566755
+75.0229	754606	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03852	434100	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05418	435733	"Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+81.06985	422642	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.03994	373877	"Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+83.04771	466221
+84.05562	667667
+84.09332	323733	"Theoretical m/z 84.093352, Mass diff 0 (0.38 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
+85.0396	1126299	"Theoretical m/z 85.040188, Mass diff 0 (0 ppm), Formula C3H5N2O"
+98.99955	2313350	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+100.00735	1039654
+100.99662	517532
+102.0044	357497
+110.03487	298080	"Theoretical m/z 110.03489, Mass diff 0 (0.19 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True"
+110.99956	616215	"Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+112.05045	20693084	"Theoretical m/z 112.050541, Mass diff 0 (0.81 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
+113.01516	463310	"Theoretical m/z 113.015257, Mass diff 0 (0.86 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl+H]+, Rule of HR True"
+113.05375	1673398
+126.99445	827883	"Theoretical m/z 126.994526, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
+128.00223	15175712	"Theoretical m/z 128.002351, Mass diff 0 (0.94 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False"
+129.00555	1474989
+129.9993	4895978
+131.00259	356520
+131.0854	326271	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+139.0056	627460	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+141.01001	1329526	"Theoretical m/z 141.010166, Mass diff 0 (1.1 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-H]+, Rule of HR True"
+143.00713	350436
+147.06543	233733
+150.10248	1612782	"Theoretical m/z 150.102578, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True"
+153.02129	495638	"Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
+154.02895	257340	"Theoretical m/z 154.029289, Mass diff 0 (0 ppm), Formula C10H4NO"
+168.11305	15995738	"Theoretical m/z 168.113132, Mass diff 0 (0.49 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
+169.00496	558143	"Theoretical m/z 169.00509, Mass diff 0 (0.77 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-3H]+, Rule of HR True"
+169.11034	252224	"Theoretical m/z 169.110279, Mass diff -0.001 (0 ppm), Formula C9H15NO2"
+169.11633	1541469
+170.0127	491753	"Theoretical m/z 170.012915, Mass diff 0 (1.27 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-2H]+, Rule of HR False"
+171.00198	222963	"Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl"
+172.00975	247660
+180.03223	326948	"Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
+181.0162	489388	"Theoretical m/z 181.016321, Mass diff 0 (0.67 ppm), SMILES N=CNCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
+182.02925	230809
+183.05718	447645	"Theoretical m/z 183.057668, Mass diff 0 (0 ppm), Formula C10H12ClO"
+208.02712	1167855	"Theoretical m/z 208.02721, Mass diff 0 (0.43 ppm), SMILES N=1C=NN(C=1)COC2=CC=C(C=C2)Cl, Annotation [C9H8ClN3O-H]+, Rule of HR True"
+209.01158	335330	"Theoretical m/z 209.01123, Mass diff 0 (1.68 ppm), SMILES N=CNC(OC1=CC=C(C=C1)Cl)CO, Annotation [C9H11ClN2O2-5H]+, Rule of HR True"
+210.02412	323230
+211.05194	401232	"Theoretical m/z 211.052041, Mass diff 0 (0.48 ppm), SMILES OC(COC1=CC=C(C=C1)Cl)C(C)C, Annotation [C11H15ClO2-3H]+, Rule of HR True"
+221.08426	268518	"Theoretical m/z 221.084551, Mass diff 0 (0 ppm), Formula C12H14ClN2"
+238.03764	260048	"Theoretical m/z 238.037784, Mass diff 0 (0.61 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H10ClN3O2-H]+, Rule of HR True"
+281.05096	384385
+355.06964	475338
+
+NAME: Triadimenol_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2070.7
+PRECURSORMZ: 293.17468
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H18ClN3O2
+INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 116
+69.06983	31011	"Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True"
+70.07768	297883	"Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
+71.04909	17117	"Theoretical m/z 71.049142, Mass diff 0 (0.73 ppm), SMILES OCC(C)C, Annotation [C4H10O-3H]+, Rule of HR True"
+73.02839	42882	"Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
+75.02293	51576	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03854	51048	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04639	16245	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05419	18575	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+81.06986	24345	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07766	51031	"Theoretical m/z 82.077702, Mass diff 0 (0.51 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-4H]+, Rule of HR False"
+83.08547	20897	"Theoretical m/z 83.085527, Mass diff 0 (0.68 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True"
+84.09334	24526	"Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
+85.02836	64170	"Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
+87.04404	22843	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+89.03853	24431	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05418	66193	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+95.04909	58421	"Theoretical m/z 95.049141, Mass diff 0 (-0.54 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08548	62275	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+98.0362	25746
+99.04398	139191
+99.11676	16823	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
+100.00736	64326
+100.9966	22257
+102.04638	19994	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+104.06197	60791	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06984	23395	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+110.10888	24101
+111.04414	25138
+111.11675	24716	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+112.05044	1143564	"Theoretical m/z 112.050541, Mass diff 0 (0.9 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
+113.03841	39769	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+113.05375	118585
+113.13238	86642	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
+115.05416	20056	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06977	21914	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08546	18047	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.0647	29865	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+126.06743	31281	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
+127.03885	42921
+127.05402	41393	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.00224	853459	"Theoretical m/z 128.002351, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False"
+128.06192	27589	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.00557	76517
+129.06973	51519	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+129.99931	275135
+131.00262	15333
+131.08543	57996	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+134.03612	18969	"Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2"
+137.13235	16665	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
+139.00558	52933	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+139.05414	52327	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.07526	55566	"Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2"
+140.08298	11537	"Theoretical m/z 140.082387, Mass diff -0.001 (0 ppm), Formula C6H10N3O"
+141.01004	92435	"Theoretical m/z 141.010166, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-H]+, Rule of HR True"
+141.0697	146043	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+143.0071	15221
+144.05687	12078	"Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
+145.0647	20655	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+146.07253	14363	"Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
+147.08029	16273	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+149.02324	13808
+150.10243	102464	"Theoretical m/z 150.102578, Mass diff 0 (0.99 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True"
+151.02408	17352
+151.07524	13638	"Theoretical m/z 151.075363, Mass diff 0 (-0.82 ppm), SMILES COC1=C(OC)C=C([CH2+])C=C1, Annotation [C9H11O2]+, Rule of HR True"
+153.0213	35499	"Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
+153.06972	41551	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+158.97621	12844	"Theoretical m/z 158.975001, Mass diff -0.002 (0 ppm), Formula C8ClN2"
+160.08812	17677	"Theoretical m/z 160.089302, Mass diff 0.001 (0 ppm), Formula C8H15ClN"
+161.09598	20554	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+164.06187	12605	"Theoretical m/z 164.059065, Mass diff -0.003 (0 ppm), Formula C5H11ClN3O"
+168.11307	970706	"Theoretical m/z 168.113132, Mass diff 0 (0.37 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
+169.00485	69996	"Theoretical m/z 169.00509, Mass diff 0 (1.42 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-3H]+, Rule of HR True"
+169.11639	85442
+170.0127	23999	"Theoretical m/z 170.012915, Mass diff 0 (1.27 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-2H]+, Rule of HR False"
+171.01062	30631
+174.06754	28102
+174.10364	22297	"Theoretical m/z 174.103924, Mass diff 0 (1.63 ppm), SMILES O(C1=CC=CC=C1)CCC(C)(C)C, Annotation [C12H18O-4H]+, Rule of HR False"
+175.11159	15838	"Theoretical m/z 175.111749, Mass diff 0 (0.91 ppm), SMILES O(C1=CC=CC=C1)CCC(C)(C)C, Annotation [C12H18O-3H]+, Rule of HR True"
+177.09094	12674	"Theoretical m/z 177.091555, Mass diff 0 (0 ppm), Formula C11H13O2"
+178.07753	13812	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+181.06441	32982	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+181.08556	17517
+181.10098	23295	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
+183.05678	17812	"Theoretical m/z 183.057668, Mass diff 0 (0 ppm), Formula C10H12ClO"
+183.08026	15816	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+186.09927	14638
+190.09866	12767
+191.10644	22936	"Theoretical m/z 191.106653, Mass diff 0 (1.11 ppm), SMILES OC(COC1=CC=CC=C1)C(C)(C)C, Annotation [C12H18O2-3H]+, Rule of HR True"
+194.10875	14567	"Theoretical m/z 194.106015, Mass diff -0.003 (0 ppm), Formula C7H17ClN3O"
+196.98492	13270
+199.04239	14929
+199.11166	13967	"Theoretical m/z 199.11229, Mass diff 0 (0 ppm), Formula C14H15O"
+205.1012	14858	"Theoretical m/z 205.097703, Mass diff -0.004 (0 ppm), Formula C11H13N2O2"
+205.12233	13435	"Theoretical m/z 205.122855, Mass diff 0 (0 ppm), Formula C13H17O2"
+207.11676	27720	"Theoretical m/z 207.113353, Mass diff -0.004 (0 ppm), Formula C11H15N2O2"
+210.01102	18515	"Theoretical m/z 210.011052, Mass diff -0.001 (0 ppm), Formula C13H5ClN"
+210.10346	19668	"Theoretical m/z 210.103122, Mass diff -0.001 (0 ppm), Formula C13H12N3"
+210.99068	16773
+211.0753	23833	"Theoretical m/z 211.075842, Mass diff 0.001 (2.57 ppm), SMILES O(C1=CC=C(C=C1)Cl)C(N)CC(C)C, Annotation [C11H16ClNO-2H]+, Rule of HR False"
+225.04276	29936	"Theoretical m/z 225.042535, Mass diff 0 (1 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)NC=NC, Annotation [C10H13ClN2O2-3H]+, Rule of HR True"
+226.99541	12703
+232.12434	19258
+238.03749	45679	"Theoretical m/z 238.037784, Mass diff 0 (1.24 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H10ClN3O2-H]+, Rule of HR True"
+238.96753	46343	"Theoretical m/z 238.96483, Mass diff -0.003 (0 ppm), Formula C12ClN2O2"
+240.94694	13418
+242.11723	22833
+248.09468	13129	"Theoretical m/z 248.09545, Mass diff 0 (0 ppm), Formula C13H15ClN3"
+252.98325	61236	"Theoretical m/z 252.98048, Mass diff -0.003 (0 ppm), Formula C13H2ClN2O2"
+254.96223	21968
+268.9783	19818
+270.96698	18716
+299.00693	14375
+411.13229	139426
+412.13275	46888
+413.12875	29185
+415.03662	14564
+
+NAME: Metconazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2520.1
+PRECURSORMZ: 319.14459
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H22ClN3O
+INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 126
+69.06984	882078	"Theoretical m/z 69.069879, Mass diff 0 (0.56 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True"
+70.03996	4149192	"Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
+71.08549	1409850	"Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True"
+77.03853	611040	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05421	811896	"Theoretical m/z 79.054227, Mass diff 0 (0.21 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-7H]+, Rule of HR True"
+82.03995	3954402	"Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+83.04777	3650502
+84.09334	401911	"Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCCC(C)C, Annotation [C6H14-2H]+, Rule of HR False"
+85.10114	934127	"Theoretical m/z 85.101177, Mass diff 0 (0.43 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True"
+86.07256	1959560	"Theoretical m/z 86.072615, Mass diff 0 (0.64 ppm), SMILES OC(C)C(C)C, Annotation [C5H12O-2H]+, Rule of HR False"
+89.03854	2812979	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04641	541792	"Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05421	1258662	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+93.06988	261231	"Theoretical m/z 93.069877, Mass diff 0 (0.04 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True"
+95.0855	704267	"Theoretical m/z 95.085527, Mass diff 0 (0.28 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True"
+97.06477	1205100	"Theoretical m/z 97.064789, Mass diff 0 (-0.19 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+97.10116	535350	"Theoretical m/z 97.101177, Mass diff 0 (0.17 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-H]+, Rule of HR True"
+98.03622	276018
+98.10452	221839
+98.99955	536152	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+99.11678	351115	"Theoretical m/z 99.116827, Mass diff 0 (0.47 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14+H]+, Rule of HR True"
+100.99662	225875
+102.04637	333693	"Theoretical m/z 102.046398, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
+103.05418	735903	"Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+107.08549	2125080	"Theoretical m/z 107.085525, Mass diff 0 (0.32 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-5H]+, Rule of HR True"
+109.10117	343069	"Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-3H]+, Rule of HR True"
+110.07109	446339	"Theoretical m/z 110.07127, Mass diff 0 (1.63 ppm), SMILES N=1C=NN(C=1)CCC, Annotation [C5H9N3-H]+, Rule of HR True"
+110.10895	508792
+111.08041	274252	"Theoretical m/z 111.080438, Mass diff 0 (0.25 ppm), SMILES OC1CCCC1(C)(C), Annotation [C7H14O-3H]+, Rule of HR True"
+112.00738	439576
+112.12462	212413
+113.13237	226486	"Theoretical m/z 113.132475, Mass diff 0 (0.93 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16+H]+, Rule of HR True"
+114.06756	214888
+115.05418	3375800	"Theoretical m/z 115.054229, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
+116.06198	1397111	"Theoretical m/z 116.062054, Mass diff 0 (0.64 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
+117.0698	2307557	"Theoretical m/z 117.069879, Mass diff 0 (0.67 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
+118.0776	255978
+125.01519	20764222	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+125.09603	4168928	"Theoretical m/z 125.096094, Mass diff 0 (0.51 ppm), SMILES OC1(C)(CCCC1(C)(C)), Annotation [C8H16O-3H]+, Rule of HR True"
+126.01851	1375912
+126.0994	346934
+127.0122	5637092
+127.05401	220404	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06194	1347333	"Theoretical m/z 128.062044, Mass diff 0 (0.81 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
+129.06975	3108183	"Theoretical m/z 129.069869, Mass diff 0 (0.92 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-5H]+, Rule of HR True"
+130.07764	786665
+131.08543	580613	"Theoretical m/z 131.085519, Mass diff 0 (0.68 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-3H]+, Rule of HR True"
+138.02298	474211
+138.06613	4327012	"Theoretical m/z 138.066186, Mass diff 0 (0.41 ppm), SMILES OC(CN1N=CN=C1)CC, Annotation [C6H11N3O-3H]+, Rule of HR True"
+139.03081	2219602	"Theoretical m/z 139.030903, Mass diff 0 (0.67 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True"
+140.02004	487597
+141.02783	808132
+141.06976	4606048	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07323	697413
+143.08546	345028	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.0569	300115	"Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
+145.06471	4283698	"Theoretical m/z 145.063453, Mass diff 0.001 (8.66 ppm), SMILES N=1C=NN(C=1)CCC(C)CC, Annotation [C8H15N3-8H]+, Rule of HR False"
+146.06808	259802
+147.08032	649273
+149.02328	211331
+151.03081	1312828	"Theoretical m/z 151.030908, Mass diff 0 (0.65 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True"
+151.14806	339599	"Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19"
+152.03868	395309
+152.06189	745338	"Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O"
+152.08159	286154	"Theoretical m/z 152.081842, Mass diff 0 (1.66 ppm), SMILES OC(CN1N=CN=C1)C(C)C, Annotation [C7H13N3O-3H]+, Rule of HR True"
+153.04645	1527358	"Theoretical m/z 153.046558, Mass diff 0 (0.71 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True"
+153.08952	2407912
+154.07758	445458	"Theoretical m/z 154.074715, Mass diff -0.003 (0 ppm), Formula C4H13ClN3O"
+155.08543	883600	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+159.08037	1119865	"Theoretical m/z 159.079103, Mass diff 0.001 (7.96 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C), Annotation [C9H15N3-6H]+, Rule of HR False"
+162.02293	278901
+163.03082	1638629	"Theoretical m/z 163.030898, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True"
+164.03864	576500
+165.02791	1540915
+165.06976	745901	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07773	325204	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+167.0257	354659
+167.06212	711822	"Theoretical m/z 167.062198, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-H]+, Rule of HR True"
+167.08543	937760	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+168.03358	312350	"Theoretical m/z 168.033652, Mass diff 0 (0.43 ppm), SMILES OCCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClO-2H]+, Rule of HR False"
+169.101	235590	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+175.03082	647027	"Theoretical m/z 175.030904, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-7H]+, Rule of HR True"
+176.03865	949730
+176.11816	461702	"Theoretical m/z 176.118219, Mass diff 0 (0.33 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C)(C), Annotation [C10H17N3-3H]+, Rule of HR True"
+177.0464	966272	"Theoretical m/z 177.046554, Mass diff 0 (0.87 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-5H]+, Rule of HR True"
+178.03575	462615
+178.0777	524449	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.02573	2162436	"Theoretical m/z 179.025817, Mass diff 0 (0.49 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-5H]+, Rule of HR True"
+179.04343	457091
+179.0622	247358	"Theoretical m/z 179.062204, Mass diff 0 (0.02 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True"
+180.03355	1064754	"Theoretical m/z 180.033642, Mass diff 0 (0.51 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-4H]+, Rule of HR False"
+181.04132	2022312	"Theoretical m/z 181.041467, Mass diff 0 (0.81 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-3H]+, Rule of HR True"
+181.10107	256696	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
+182.03044	552995
+182.10901	411435	"Theoretical m/z 182.108995, Mass diff 0 (0.08 ppm), SMILES C1=CC=C(C=C1)CC2CCC(C)(C)C2, Annotation [C14H20-6H]+, Rule of HR False"
+183.03842	474055
+189.04643	444184	"Theoretical m/z 189.046559, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1CC(CC)CC)Cl, Annotation [C12H17Cl-7H]+, Rule of HR True"
+191.06212	258081	"Theoretical m/z 191.062209, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCCCC)Cl, Annotation [C12H17Cl-5H]+, Rule of HR True"
+192.03217	718874
+193.04144	1062642	"Theoretical m/z 193.041472, Mass diff 0 (0.17 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-5H]+, Rule of HR True"
+194.04922	1291665	"Theoretical m/z 194.049298, Mass diff 0 (0.4 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-4H]+, Rule of HR False"
+195.03851	686692
+196.04628	366825
+197.13238	859350	"Theoretical m/z 197.132476, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)CC2CCC(C)(C)C2(C), Annotation [C15H22-5H]+, Rule of HR True"
+207.05705	720667	"Theoretical m/z 207.057113, Mass diff 0 (0.3 ppm), SMILES OC(C)C(CC1=CC=C(C=C1)Cl)CC, Annotation [C12H17ClO-5H]+, Rule of HR True"
+209.10902	235960	"Theoretical m/z 209.10915, Mass diff 0 (0.62 ppm), SMILES C=1C=C(C=CC=1CCCCC(C)C)Cl, Annotation [C13H19Cl-H]+, Rule of HR True"
+215.14308	956620	"Theoretical m/z 215.143045, Mass diff 0 (0.16 ppm), SMILES OC2(C)(C(CC1=CC=CC=C1)CCC2(C)(C)), Annotation [C15H22O-3H]+, Rule of HR True"
+217.07785	1450905	"Theoretical m/z 217.077849, Mass diff 0 (0 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C)C2(C))Cl, Annotation [C14H19Cl-5H]+, Rule of HR True"
+219.09341	1197994	"Theoretical m/z 219.0935, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C)(C)C2)Cl, Annotation [C14H19Cl-3H]+, Rule of HR True"
+221.07265	521367	"Theoretical m/z 221.072763, Mass diff 0 (0.51 ppm), SMILES OC2C(C)CCC2(CC1=CC=C(C=C1)Cl), Annotation [C13H17ClO-3H]+, Rule of HR True"
+232.10127	1670206
+233.10442	257786
+234.09828	553362
+235.08832	1468234	"Theoretical m/z 235.088418, Mass diff 0 (0.42 ppm), SMILES OC2(C)(C(C)CCC2(CC1=CC=C(C=C1)Cl)), Annotation [C14H19ClO-3H]+, Rule of HR True"
+237.08537	698565
+239.004	229278	"Theoretical m/z 239.001215, Mass diff -0.003 (0 ppm), Formula C13H4ClN2O"
+248.0584	1270709	"Theoretical m/z 248.058511, Mass diff 0 (0.45 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-3H]+, Rule of HR True"
+250.05547	408103
+250.11176	2773806	"Theoretical m/z 250.111899, Mass diff 0 (0.56 ppm), SMILES OC2(C)(C(CC1=CC=C(C=C1)Cl)CCC2(C)(C)), Annotation [C15H21ClO-2H]+, Rule of HR False"
+251.11507	310111
+252.10869	876147	"Theoretical m/z 252.113687, Mass diff 0.004 (0 ppm), Formula C15H14N3O"
+262.074	885440	"Theoretical m/z 262.074151, Mass diff 0 (0.58 ppm), SMILES OC(CN1N=CN=C1)C(C)CC2=CC=C(C=C2)Cl, Annotation [C13H16ClN3O-3H]+, Rule of HR True"
+264.07098	276198
+301.13397	791926
+303.13095	235751
+319.14459	529161	"Theoretical m/z 319.144593, Mass diff 0 (0.01 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(C)(C)), Annotation [C17H22ClN3O]+, Rule of HR False"
+
+NAME: Triflumizole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2061.5
+PRECURSORMZ: 345.08514
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H15ClF3N3O
+INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 128
+68.03688	2151173
+69.03346	156091
+69.06984	338400	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+71.08549	197308	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+73.06475	843795	"Theoretical m/z 73.064792, Mass diff 0 (0.58 ppm), SMILES O(C)CCC, Annotation [C4H10O-H]+, Rule of HR True"
+74.01502	122948	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	135209	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+81.04472	473101	"Theoretical m/z 81.044727, Mass diff 0 (0.09 ppm), SMILES N=1C=CN(C=1)C, Annotation [C4H6N2-H]+, Rule of HR True"
+81.06988	397246	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+85.10114	329178	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+88.05185	93187	"Theoretical m/z 88.051087, Mass diff -0.001 (0 ppm), Formula C2H6N3O"
+91.05422	124680	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.01354	116713	"Theoretical m/z 93.014053, Mass diff 0 (0 ppm), Formula C6H2F"
+93.06988	93003	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04134	112167	"Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+99.04401	124738	"Theoretical m/z 99.04216, Mass diff -0.002 (0 ppm), Formula C3H6F3"
+108.98399	194844	"Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+114.06752	89051	"Theoretical m/z 114.066737, Mass diff -0.001 (0 ppm), Formula C4H8N3O"
+119.01023	93398	"Theoretical m/z 119.01086, Mass diff 0 (0 ppm), Formula C5H2F3"
+119.0491	95727	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+119.0855	88159	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+123.04399	126512
+124.01815	100989	"Theoretical m/z 124.018724, Mass diff 0 (0 ppm), Formula C9H2N"
+125.01969	856111	"Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2"
+126.06743	88613
+132.01807	333423	"Theoretical m/z 132.019787, Mass diff 0.001 (0 ppm), Formula C6H2N3O"
+134.03996	109009	"Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
+138.02751	92903	"Theoretical m/z 138.027907, Mass diff 0 (0 ppm), Formula C3H3F3N3"
+141.06975	87000	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+143.01028	956554	"Theoretical m/z 143.010309, Mass diff 0 (0.2 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-3H]+, Rule of HR True"
+144.01808	1901401	"Theoretical m/z 144.018134, Mass diff 0 (0.37 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-2H]+, Rule of HR False"
+145.03218	451039	"Theoretical m/z 145.034407, Mass diff 0.002 (0 ppm), Formula C3H8ClF2N2"
+148.0304	147924	"Theoretical m/z 148.0311, Mass diff 0 (0 ppm), Formula C7H3FN3"
+150.01053	305728	"Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
+151.02313	100416
+152.02628	188154	"Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN"
+152.06203	166826	"Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3"
+154.99319	413995	"Theoretical m/z 154.993318, Mass diff 0 (0 ppm), Formula C10FO"
+155.06024	220787	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.01802	99217	"Theoretical m/z 156.019787, Mass diff 0.001 (0 ppm), Formula C8H2N3O"
+156.09335	88642	"Theoretical m/z 156.093701, Mass diff 0 (0 ppm), Formula C7H11FN3"
+156.99623	510231	"Theoretical m/z 156.996879, Mass diff 0 (0 ppm), Formula C6H3ClFN2"
+158.98073	374419	"Theoretical m/z 158.980768, Mass diff 0 (0.24 ppm), SMILES FC(F)C1=CC=CC(=C1)Cl, Annotation [C7H5ClF2-3H]+, Rule of HR True"
+159.98846	208195	"Theoretical m/z 159.988593, Mass diff 0 (0.83 ppm), SMILES FC(F)C1=CC=CC(=C1)Cl, Annotation [C7H5ClF2-2H]+, Rule of HR False"
+160.97777	139021	"Theoretical m/z 160.979417, Mass diff 0.001 (0 ppm), Formula C9H2ClO"
+163.01825	110984	"Theoretical m/z 163.01839, Mass diff 0 (0 ppm), Formula C12H3O"
+163.02266	321139	"Theoretical m/z 163.024986, Mass diff 0.002 (0 ppm), Formula C3H7ClF3N2"
+164.0305	724143	"Theoretical m/z 164.031181, Mass diff 0 (0 ppm), Formula C9H4F2N"
+165.03845	239687
+165.06984	233984	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+168.00104	386587	"Theoretical m/z 168.00163, Mass diff 0 (0 ppm), Formula C8H4ClFN"
+169.00896	113606	"Theoretical m/z 169.008968, Mass diff -0.001 (0 ppm), Formula C11H2FO"
+170.02115	1478655	"Theoretical m/z 170.021759, Mass diff 0 (0 ppm), Formula C8H3F3N"
+171.02901	309026
+174.0042	92792	"Theoretical m/z 174.004584, Mass diff 0 (0 ppm), Formula C3H4ClF3N3"
+176.01329	143407	"Theoretical m/z 176.013639, Mass diff 0 (0 ppm), Formula C12H2NO"
+178.98692	4811641	"Theoretical m/z 178.986988, Mass diff 0 (0.38 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-H]+, Rule of HR True"
+179.99028	572582
+180.98395	1511588	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.98743	257386
+182.0713	186634	"Theoretical m/z 182.073165, Mass diff 0.001 (0 ppm), Formula C13H10O"
+183.07979	127636	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
+184.03685	1314494	"Theoretical m/z 184.037409, Mass diff 0 (0 ppm), Formula C9H5F3N"
+185.04005	178296
+185.09601	137566	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
+185.99164	2630093	"Theoretical m/z 185.992208, Mass diff 0 (0 ppm), Formula C8H3ClF2N"
+186.995	236738
+187.98865	955849	"Theoretical m/z 187.990316, Mass diff 0.001 (0 ppm), Formula C10H3ClNO"
+189.02583	168051	"Theoretical m/z 189.02643, Mass diff 0 (0 ppm), Formula C10H3F2N2"
+189.07001	160727	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.02905	266229	"Theoretical m/z 190.029289, Mass diff 0 (0 ppm), Formula C13H4NO"
+191.00092	171767	"Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O"
+191.10658	133321	"Theoretical m/z 191.10476, Mass diff -0.002 (0 ppm), Formula C10H14F3"
+192.03653	155572	"Theoretical m/z 192.037329, Mass diff 0 (0 ppm), Formula C9H4F2N3"
+196.0134	192366	"Theoretical m/z 196.013533, Mass diff 0 (0.68 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N))Cl, Annotation [C7H5ClF3N+H]+, Rule of HR True"
+197.04469	130030	"Theoretical m/z 197.048166, Mass diff 0.003 (0 ppm), Formula C9H10ClN2O"
+197.99173	409877	"Theoretical m/z 197.992208, Mass diff 0 (0 ppm), Formula C9H3ClF2N"
+198.01126	173190	"Theoretical m/z 198.012195, Mass diff 0 (0 ppm), Formula C9H6ClFNO"
+198.99942	1948872	"Theoretical m/z 198.999546, Mass diff 0 (0 ppm), Formula C12HF2O"
+200.00725	1180537	"Theoretical m/z 200.007858, Mass diff 0 (0 ppm), Formula C9H5ClF2N"
+200.99646	764315	"Theoretical m/z 200.99521, Mass diff -0.002 (0 ppm), Formula C12F3"
+201.01062	98184
+202.0043	350911
+203.02434	247216	"Theoretical m/z 203.024481, Mass diff 0 (0.7 ppm), SMILES N=1C=CN(C=1)C=NC2=CC=C(C=C2)Cl, Annotation [C10H8ClN3-2H]+, Rule of HR False"
+204.04921	95950	"Theoretical m/z 204.051535, Mass diff 0.002 (0 ppm), Formula C5H10ClF3N3"
+204.99011	596954	"Theoretical m/z 204.990057, Mass diff 0 (0.26 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=C))Cl, Annotation [C8H5ClF3N-2H]+, Rule of HR False"
+205.99789	8651088	"Theoretical m/z 205.997882, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=C))Cl, Annotation [C8H5ClF3N-H]+, Rule of HR True"
+207.00114	926178
+207.99492	3009454	"Theoretical m/z 207.995402, Mass diff 0 (0 ppm), Formula C13H3ClN"
+208.07294	148460	"Theoretical m/z 208.076239, Mass diff 0.003 (0 ppm), Formula C14H10NO"
+208.99817	446446
+216.00232	240666	"Theoretical m/z 216.002773, Mass diff 0 (0 ppm), Formula C9H5ClF2NO"
+217.03963	228926	"Theoretical m/z 217.040122, Mass diff 0 (2.26 ppm), SMILES N=1C=CN(C=1)C(=NC2=CC=C(C=C2)Cl)C, Annotation [C11H10ClN3-2H]+, Rule of HR False"
+218.04794	5145313	"Theoretical m/z 218.047947, Mass diff 0 (0.03 ppm), SMILES N=1C=CN(C=1)C(=NC2=CC=C(C=C2)Cl)C, Annotation [C11H10ClN3-H]+, Rule of HR True"
+219.00574	2043698	"Theoretical m/z 219.005713, Mass diff 0 (0.12 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=CC))Cl, Annotation [C9H7ClF3N-2H]+, Rule of HR False"
+220.04492	2221995	"Theoretical m/z 220.045306, Mass diff 0 (0 ppm), Formula C8H9ClF2N3"
+221.00269	831192
+221.08437	829331	"Theoretical m/z 221.084551, Mass diff 0 (0 ppm), Formula C12H14ClN2"
+222.01096	228639	"Theoretical m/z 222.011052, Mass diff 0 (0 ppm), Formula C14H5ClN"
+223.04759	137097	"Theoretical m/z 223.048308, Mass diff 0 (0 ppm), Formula C11H6F3N2"
+224.0555	530126	"Theoretical m/z 224.059065, Mass diff 0.003 (0 ppm), Formula C10H11ClN3O"
+225.00249	381968	"Theoretical m/z 225.003107, Mass diff 0 (0 ppm), Formula C10H4ClF2N2"
+231.06036	134252	"Theoretical m/z 231.062146, Mass diff 0.001 (0 ppm), Formula C14H9F2O"
+232.00717	446568	"Theoretical m/z 232.007778, Mass diff 0 (0 ppm), Formula C11H4ClFN3"
+234.0041	242479	"Theoretical m/z 234.004584, Mass diff 0 (0 ppm), Formula C8H4ClF3N3"
+237.05074	136088	"Theoretical m/z 237.050833, Mass diff 0 (0.39 ppm), SMILES FC(F)(F)C=2C=CC=CC=2(N=CN1C=NC=C1), Annotation [C11H8F3N3-2H]+, Rule of HR False"
+240.0385	151488	"Theoretical m/z 240.039158, Mass diff 0 (0 ppm), Formula C12H9ClF2N"
+246.02292	101392	"Theoretical m/z 246.023428, Mass diff 0 (0 ppm), Formula C12H6ClFN3"
+248.04474	760931	"Theoretical m/z 248.045387, Mass diff 0 (0 ppm), Formula C11H10ClF3N"
+250.06033	695362
+251.06606	180296
+252.01331	736888	"Theoretical m/z 252.013452, Mass diff 0 (0.56 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=CN1C=NC=C1))Cl, Annotation [C11H8ClF2N3-3H]+, Rule of HR True"
+252.05743	150569
+254.01024	176969
+260.04486	140330	"Theoretical m/z 260.045387, Mass diff 0 (0 ppm), Formula C12H10ClF3N"
+266.02899	286687	"Theoretical m/z 266.029107, Mass diff 0 (0.44 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H10ClF2N3-3H]+, Rule of HR True"
+272.01953	522439	"Theoretical m/z 272.019672, Mass diff 0 (0.52 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=CN1C=NC=C1))Cl, Annotation [C11H7ClF3N3-H]+, Rule of HR True"
+274.01654	167613
+278.05539	6647038	"Theoretical m/z 278.055408, Mass diff 0 (0.07 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=CCOCCC))Cl, Annotation [C12H13ClF3NO-H]+, Rule of HR True"
+279.05866	826844
+280.0524	2102942
+284.03946	254906	"Theoretical m/z 284.039661, Mass diff 0 (0.71 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)CO))Cl, Annotation [C12H10ClF2N3O-H]+, Rule of HR True"
+286.0354	775600	"Theoretical m/z 286.035328, Mass diff 0 (0.25 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H9ClF3N3-H]+, Rule of HR True"
+287.04315	2451502	"Theoretical m/z 287.043153, Mass diff 0 (0.01 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H9ClF3N3]+, Rule of HR False"
+288.04639	535239
+289.04013	763960
+290.0434	104138
+302.03033	89311	"Theoretical m/z 302.030262, Mass diff 0 (0.23 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)CO))Cl, Annotation [C12H9ClF3N3O-H]+, Rule of HR True"
+
+NAME: Triticonazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2553
+PRECURSORMZ: 309.25729
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H20ClN3O
+INCHIKEY: PPDBOQMNKNNODG-NTEUORMPSA-N
+INCHI: 
+SMILES: CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 124
+67.05417	236158	"Theoretical m/z 67.054229, Mass diff 0 (0.88 ppm), SMILES CCC(C)C, Annotation [C5H12-5H]+, Rule of HR True"
+69.0698	126036	"Theoretical m/z 69.069879, Mass diff 0 (1.14 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True"
+70.07765	338013	"Theoretical m/z 70.077704, Mass diff 0 (0.77 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False"
+77.0385	309219	"Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05416	248855	"Theoretical m/z 79.054227, Mass diff 0 (0.84 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-7H]+, Rule of HR True"
+81.06982	453375	"Theoretical m/z 81.069878, Mass diff 0 (-0.71 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.03992	1740565	"Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+83.08543	2980655	"Theoretical m/z 83.085527, Mass diff 0 (1.16 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True"
+84.09328	142023	"Theoretical m/z 84.093352, Mass diff 0 (0.85 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
+89.03849	679677	"Theoretical m/z 89.038575, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05416	432758	"Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+93.06983	123483	"Theoretical m/z 93.069875, Mass diff 0 (0.48 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-7H]+, Rule of HR True"
+95.04906	113252	"Theoretical m/z 95.049141, Mass diff 0 (-0.85 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08544	452461	"Theoretical m/z 95.085525, Mass diff 0 (0.89 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
+97.1011	137066	"Theoretical m/z 97.101175, Mass diff 0 (0.77 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-3H]+, Rule of HR True"
+99.04395	115126
+102.04629	224259	"Theoretical m/z 102.046401, Mass diff 0 (1.08 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-2H]+, Rule of HR False"
+103.05412	219676	"Theoretical m/z 103.054226, Mass diff 0 (1.02 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-H]+, Rule of HR True"
+105.06979	113809	"Theoretical m/z 105.069876, Mass diff 0 (0.82 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8+H]+, Rule of HR True"
+107.0854	110550	"Theoretical m/z 107.085525, Mass diff 0 (1.16 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-5H]+, Rule of HR True"
+109.1011	145530	"Theoretical m/z 109.101175, Mass diff 0 (0.68 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-3H]+, Rule of HR True"
+111.11671	164443	"Theoretical m/z 111.116825, Mass diff 0 (1.03 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-H]+, Rule of HR True"
+113.03838	134653	"Theoretical m/z 113.038573, Mass diff 0 (1.71 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-5H]+, Rule of HR True"
+114.04633	366684
+115.0541	4502036	"Theoretical m/z 115.054223, Mass diff 0 (1.07 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-3H]+, Rule of HR True"
+116.06191	1616278	"Theoretical m/z 116.062048, Mass diff 0 (1.19 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-2H]+, Rule of HR False"
+117.06972	221917	"Theoretical m/z 117.069873, Mass diff 0 (1.31 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-H]+, Rule of HR True"
+123.08022	121929	"Theoretical m/z 123.080438, Mass diff 0 (1.77 ppm), SMILES OC1C(=C)CCC1(C)(C), Annotation [C8H14O-3H]+, Rule of HR True"
+123.11663	180171	"Theoretical m/z 123.116825, Mass diff 0 (1.58 ppm), SMILES C=C1CCC(C)(C)C1C, Annotation [C9H16-H]+, Rule of HR True"
+125.01512	1874840	"Theoretical m/z 125.015255, Mass diff 0 (1.08 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.06734	370137
+127.01214	994760
+127.05406	310887	"Theoretical m/z 127.054229, Mass diff 0 (1.33 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-5H]+, Rule of HR True"
+128.06187	1560234	"Theoretical m/z 128.062054, Mass diff 0 (1.44 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False"
+129.06969	1406486	"Theoretical m/z 129.069879, Mass diff 0 (1.46 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-3H]+, Rule of HR True"
+130.07756	235666
+136.00728	119512
+138.99432	301481	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+139.054	587656	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.06183	123905	"Theoretical m/z 140.059065, Mass diff -0.003 (0 ppm), Formula C3H11ClN3O"
+141.06967	1179629	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07759	757457
+143.0854	360927	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.05678	110629
+149.01515	784498	"Theoretical m/z 149.015252, Mass diff 0 (0.69 ppm), SMILES C=1C=C(C=CC=1C=CC)Cl, Annotation [C9H9Cl-3H]+, Rule of HR True"
+150.02293	409918
+151.03078	1612699	"Theoretical m/z 151.030903, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1C=CC)Cl, Annotation [C9H9Cl-H]+, Rule of HR True"
+152.02014	229441
+152.0619	807988	"Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O"
+153.06967	1144466	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07732	292219	"Theoretical m/z 154.074715, Mass diff -0.003 (0 ppm), Formula C4H13ClN3O"
+155.06018	571027	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.09328	110377
+157.06465	1537214
+158.06804	236949
+162.02295	126573
+163.03075	503560	"Theoretical m/z 163.030908, Mass diff 0 (0.97 ppm), SMILES C=1C=C(C=CC=1C=CCC)Cl, Annotation [C10H11Cl-3H]+, Rule of HR True"
+164.03854	194912
+165.02783	272602
+165.06975	1503287	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07758	937081	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+167.08099	131651
+167.08536	2250558	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+168.08876	352672
+169.06453	265461	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
+170.07237	347761	"Theoretical m/z 170.073652, Mass diff 0.001 (0 ppm), Formula C9H13ClN"
+175.03078	803015	"Theoretical m/z 175.030898, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C=C(C)CC)Cl, Annotation [C11H13Cl-5H]+, Rule of HR True"
+176.03859	184821
+177.02777	261483
+177.0464	1367494	"Theoretical m/z 177.046548, Mass diff 0 (0.84 ppm), SMILES C=1C=C(C=CC=1C=C(C)CC)Cl, Annotation [C11H13Cl-3H]+, Rule of HR True"
+178.04974	229000
+178.0775	440742	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.02566	1988403	"Theoretical m/z 179.025827, Mass diff 0 (0.93 ppm), SMILES OC(C=CC1=CC=C(C=C1)Cl)C, Annotation [C10H11ClO-3H]+, Rule of HR True"
+179.08528	937103	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.02881	118476
+180.08874	216504
+180.09308	911822	"Theoretical m/z 180.093355, Mass diff 0 (1.53 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-6H]+, Rule of HR False"
+181.02268	459606
+181.10097	2302111	"Theoretical m/z 181.10118, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True"
+182.10887	7336740	"Theoretical m/z 182.109005, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-4H]+, Rule of HR False"
+183.11223	1169311
+184.08804	192261	"Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN"
+185.0959	249081	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
+187.03075	112496	"Theoretical m/z 187.030904, Mass diff 0 (0.82 ppm), SMILES C=1C=C(C=CC=1C=C(CC)CC)Cl, Annotation [C12H15Cl-7H]+, Rule of HR True"
+189.04636	338863	"Theoretical m/z 189.046554, Mass diff 0 (1.02 ppm), SMILES C=1C=C(C=CC=1C=CCCCC)Cl, Annotation [C12H15Cl-5H]+, Rule of HR True"
+191.00084	495535	"Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O"
+191.02553	420605	"Theoretical m/z 191.025817, Mass diff 0 (1.5 ppm), SMILES OCC(=CC1=CC=C(C=C1)Cl)CC, Annotation [C11H13ClO-5H]+, Rule of HR True"
+191.10631	226863
+192.03339	205470	"Theoretical m/z 192.033642, Mass diff 0 (1.31 ppm), SMILES OCC(=CC1=CC=C(C=C1)Cl)CC, Annotation [C11H13ClO-4H]+, Rule of HR False"
+192.98035	119135
+193.04973	140443
+195.1167	3059716	"Theoretical m/z 195.11682, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2C, Annotation [C15H20-5H]+, Rule of HR True"
+196.11993	482277
+202.05418	589110
+203.05753	127307
+204.05127	239095
+205.04138	895087	"Theoretical m/z 205.041472, Mass diff 0 (0.45 ppm), SMILES OC(C(=CC1=CC=C(C=C1)Cl)CC)C, Annotation [C12H15ClO-5H]+, Rule of HR True"
+205.12234	110788
+207.03825	164475
+213.12715	641266	"Theoretical m/z 213.127389, Mass diff 0 (1.12 ppm), SMILES OC2(C(=CC1=CC=CC=C1)CCC2(C)(C))(C), Annotation [C15H20O-3H]+, Rule of HR True"
+215.06197	1469584	"Theoretical m/z 215.062209, Mass diff 0 (1.11 ppm), SMILES C=1C=C(C=CC=1C=C2CCC(C)C2C)Cl, Annotation [C14H17Cl-5H]+, Rule of HR True"
+216.06534	181036
+217.07773	8689338	"Theoretical m/z 217.077859, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C=C2CCC(C)(C)C2)Cl, Annotation [C14H17Cl-3H]+, Rule of HR True"
+218.08102	1278002
+219.07472	3153675
+220.06484	1628396	"Theoretical m/z 220.064948, Mass diff 0 (0.49 ppm), SMILES OC2C(=CC1=CC=C(C=C1)Cl)CCC2(C), Annotation [C13H15ClO-2H]+, Rule of HR False"
+220.07791	359166
+221.08426	524382	"Theoretical m/z 221.084003, Mass diff 0 (1.16 ppm), SMILES N=CNCCC(=CC1=CC=C(C=C1)Cl)C, Annotation [C12H15ClN2-H]+, Rule of HR True"
+222.06189	426198
+230.08559	498004
+232.08276	151124
+233.0725	399473	"Theoretical m/z 233.072763, Mass diff 0 (1.13 ppm), SMILES OC2(C(=CC1=CC=C(C=C1)Cl)CCC2(C))(C), Annotation [C14H17ClO-3H]+, Rule of HR True"
+235.0882	10954529	"Theoretical m/z 235.088413, Mass diff 0 (0.91 ppm), SMILES OC2C(=CC1=CC=C(C=C1)Cl)CCC2(C)(C), Annotation [C14H17ClO-H]+, Rule of HR True"
+236.09151	1553952
+237.08518	3468018
+238.08853	484982
+247.08818	115346	"Theoretical m/z 247.087083, Mass diff 0.001 (4.44 ppm), SMILES N=1C=NN(C=1)CCC(=CC2=CC=C(C=C2)Cl)C, Annotation [C13H14ClN3]+, Rule of HR False"
+248.09615	261124	"Theoretical m/z 248.096243, Mass diff 0 (0.38 ppm), SMILES OC2(C(=CC1=CC=C(C=C1)Cl)CCC2(C)(C))(C), Annotation [C15H19ClO-2H]+, Rule of HR False"
+282.05023	139475
+284.09445	319407	"Theoretical m/z 284.094903, Mass diff 0 (1.6 ppm), SMILES N=1C=NN(C=1)CC3C(=CC2=CC=C(C=C2)Cl)CCC3(C), Annotation [C16H18ClN3-3H]+, Rule of HR True"
+299.1182	2477713
+300.1214	443311
+301.11523	817755	"Theoretical m/z 301.110766, Mass diff -0.005 (0 ppm), Formula C17H18ClN2O"
+302.11835	110075
+
+NAME: Ipconazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2595
+PRECURSORMZ: 333.15979
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H24ClN3O
+INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 138
+67.05418	586560	"Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCC(C)C, Annotation [C5H12-5H]+, Rule of HR True"
+69.06982	634401	"Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True"
+70.03994	3400668	"Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
+71.08547	326996	"Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True"
+77.03851	661226	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05418	929381	"Theoretical m/z 79.054227, Mass diff 0 (0.59 ppm), SMILES CCCC(C)C, Annotation [C6H14-7H]+, Rule of HR True"
+81.06985	722679	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.03994	4977468	"Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+83.04774	6095776
+84.09331	451709	"Theoretical m/z 84.093352, Mass diff 0 (0.5 ppm), SMILES CCCC(C)C, Annotation [C6H14-2H]+, Rule of HR False"
+85.06471	779045	"Theoretical m/z 85.06479, Mass diff 0 (0.94 ppm), SMILES OCCC(C)C, Annotation [C5H12O-3H]+, Rule of HR True"
+85.10113	1047610	"Theoretical m/z 85.101177, Mass diff 0 (0.55 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True"
+89.03852	2506335	"Theoretical m/z 89.038575, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04637	517892	"Theoretical m/z 90.046401, Mass diff 0 (0.34 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05419	1267572	"Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+93.06986	1467767	"Theoretical m/z 93.069875, Mass diff 0 (0.16 ppm), SMILES CCC(C)C(C)C, Annotation [C7H16-7H]+, Rule of HR True"
+95.08546	1628373	"Theoretical m/z 95.085525, Mass diff 0 (0.68 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
+96.09327	279496	"Theoretical m/z 96.09335, Mass diff 0 (0.83 ppm), SMILES CCCCC(C)C, Annotation [C7H16-4H]+, Rule of HR False"
+97.06477	504945	"Theoretical m/z 97.064789, Mass diff 0 (-0.19 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+97.10115	882880	"Theoretical m/z 97.101175, Mass diff 0 (0.25 ppm), SMILES CCCCC(C)C, Annotation [C7H16-3H]+, Rule of HR True"
+98.03618	440691
+98.07253	404021	"Theoretical m/z 98.072617, Mass diff 0 (-0.88 ppm), SMILES C[O+]\C=C(/C)C=C, Annotation [C6H10O-H]+, Rule of HR True"
+98.99951	542819	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+100.99662	280314
+102.04636	259443	"Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
+103.05415	653577	"Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+105.06985	328234	"Theoretical m/z 105.069873, Mass diff 0 (0.22 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
+107.08548	309623	"Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-5H]+, Rule of HR True"
+110.07107	251299	"Theoretical m/z 110.07127, Mass diff 0 (1.81 ppm), SMILES N=1C=NN(C=1)CCC, Annotation [C5H9N3-H]+, Rule of HR True"
+110.10894	266568
+111.08038	570607	"Theoretical m/z 111.080443, Mass diff 0 (0.57 ppm), SMILES OCC(CC)C(C)C, Annotation [C7H16O-5H]+, Rule of HR True"
+111.11677	715505	"Theoretical m/z 111.116825, Mass diff 0 (0.49 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-H]+, Rule of HR True"
+112.00737	207590
+113.13235	210904	"Theoretical m/z 113.132475, Mass diff 0 (1.1 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16+H]+, Rule of HR True"
+115.05416	2786656	"Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
+116.06196	1154411	"Theoretical m/z 116.062054, Mass diff 0 (0.81 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
+117.06978	1400644	"Theoretical m/z 117.069879, Mass diff 0 (0.84 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
+121.1011	1930825	"Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-5H]+, Rule of HR True"
+123.11671	253976	"Theoretical m/z 123.11683, Mass diff 0 (0.98 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-3H]+, Rule of HR True"
+125.01517	18560266	"Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+125.13239	999734	"Theoretical m/z 125.13248, Mass diff 0 (0.72 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-H]+, Rule of HR True"
+126.01849	1498743
+127.01219	5888634
+127.05396	229670	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.01556	427626
+128.0619	1479746	"Theoretical m/z 128.062044, Mass diff 0 (1.12 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
+129.06972	7682746	"Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-5H]+, Rule of HR True"
+130.07318	1112289
+131.08542	355540	"Theoretical m/z 131.085519, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-3H]+, Rule of HR True"
+138.02298	569649
+138.06609	2452478	"Theoretical m/z 138.066186, Mass diff 0 (0.7 ppm), SMILES OC(CN1N=CN=C1)CC, Annotation [C6H11N3O-3H]+, Rule of HR True"
+139.03081	2927696	"Theoretical m/z 139.030903, Mass diff 0 (0.67 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True"
+139.11159	1130454	"Theoretical m/z 139.111749, Mass diff 0 (1.14 ppm), SMILES OC1(C)(CCCC1(C(C)C)), Annotation [C9H18O-3H]+, Rule of HR True"
+140.01984	339089
+141.02779	636179
+141.06972	1969590	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07767	463761
+143.08543	214696	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.0569	264527	"Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
+145.06468	2574126
+146.07243	294322
+147.08031	436884
+149.01517	243376	"Theoretical m/z 149.015258, Mass diff 0 (0.59 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-5H]+, Rule of HR True"
+149.09598	254526
+151.03082	1185411	"Theoretical m/z 151.030908, Mass diff 0 (0.58 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True"
+152.03864	380711
+152.08171	2056397	"Theoretical m/z 152.081842, Mass diff 0 (0.87 ppm), SMILES OC(CN1N=CN=C1)CCC, Annotation [C7H13N3O-3H]+, Rule of HR True"
+153.0464	1687281	"Theoretical m/z 153.046558, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True"
+154.0775	342372
+155.08537	713588	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+159.0804	384984
+163.03076	1023709	"Theoretical m/z 163.030898, Mass diff 0 (0.85 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True"
+164.03857	1736510
+165.04654	1168167	"Theoretical m/z 165.046548, Mass diff 0 (0.05 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-3H]+, Rule of HR True"
+165.06982	1429658	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.03569	940576
+166.09738	432258	"Theoretical m/z 166.097482, Mass diff 0 (0.61 ppm), SMILES OC(CN1N=CN=C1)CC(C)C, Annotation [C8H15N3O-3H]+, Rule of HR True"
+167.04341	313607
+167.06212	806068	"Theoretical m/z 167.062198, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-H]+, Rule of HR True"
+167.08543	2096462	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+168.09318	863032	"Theoretical m/z 168.090365, Mass diff -0.003 (0 ppm), Formula C5H15ClN3O"
+169.10109	645634	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+175.03082	701913	"Theoretical m/z 175.030904, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-7H]+, Rule of HR True"
+176.03854	291916
+177.02783	213841
+177.04648	2086446	"Theoretical m/z 177.046554, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-5H]+, Rule of HR True"
+178.04973	441307
+179.02571	2010972	"Theoretical m/z 179.025817, Mass diff 0 (0.6 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-5H]+, Rule of HR True"
+179.04346	754427
+180.03343	768767	"Theoretical m/z 180.033642, Mass diff 0 (1.18 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-4H]+, Rule of HR False"
+180.11305	1433866	"Theoretical m/z 180.113138, Mass diff 0 (0.49 ppm), SMILES OC(C)(CN1N=CN=C1)CC(C)C, Annotation [C9H17N3O-3H]+, Rule of HR True"
+181.02275	748239
+181.10089	418932	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
+182.04927	446289	"Theoretical m/z 182.049292, Mass diff 0 (0.12 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-2H]+, Rule of HR False"
+189.0464	438982	"Theoretical m/z 189.046554, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2)Cl, Annotation [C12H15Cl-5H]+, Rule of HR True"
+190.13371	1020129	"Theoretical m/z 190.133874, Mass diff 0 (0.86 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C(C)C), Annotation [C11H19N3-3H]+, Rule of HR True"
+191.06201	492762	"Theoretical m/z 191.062204, Mass diff 0 (1.01 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2)Cl, Annotation [C12H15Cl-3H]+, Rule of HR True"
+192.03201	235351
+193.04082	447275	"Theoretical m/z 193.041472, Mass diff 0.001 (3.38 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-5H]+, Rule of HR True"
+195.05707	857606	"Theoretical m/z 195.057123, Mass diff 0 (0.27 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-3H]+, Rule of HR True"
+197.05414	187827
+203.06204	1567899	"Theoretical m/z 203.062209, Mass diff 0 (0.83 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2(C))Cl, Annotation [C13H17Cl-5H]+, Rule of HR True"
+204.07002	615694
+205.05917	694595
+206.06726	264417
+207.05704	453614	"Theoretical m/z 207.057123, Mass diff 0 (0.4 ppm), SMILES OC2CCCC2(CC1=CC=C(C=C1)Cl), Annotation [C12H15ClO-3H]+, Rule of HR True"
+208.07283	241663
+208.14427	296716	"Theoretical m/z 208.144443, Mass diff 0 (0.83 ppm), SMILES OC2(CN1N=CN=C1)(CCCC2(C(C)C)), Annotation [C11H19N3O-H]+, Rule of HR True"
+211.14803	699157	"Theoretical m/z 211.148132, Mass diff 0 (-0.48 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
+221.07266	1024262	"Theoretical m/z 221.072763, Mass diff 0 (0.47 ppm), SMILES OC2(C)(CCCC2(CC1=CC=C(C=C1)Cl)), Annotation [C13H17ClO-3H]+, Rule of HR True"
+222.08084	302324	"Theoretical m/z 222.080588, Mass diff 0 (1.14 ppm), SMILES OC2(C)(CCCC2(CC1=CC=C(C=C1)Cl)), Annotation [C13H17ClO-2H]+, Rule of HR False"
+223.06973	476220
+223.12462	240324	"Theoretical m/z 223.124805, Mass diff 0 (0.83 ppm), SMILES C=1C=C(C=CC=1CCCCCC(C)C)Cl, Annotation [C14H21Cl-H]+, Rule of HR True"
+229.15862	656532	"Theoretical m/z 229.158685, Mass diff 0 (0.28 ppm), SMILES OC2(C)(C(CC1=CC=CC=C1)CCC2(C(C)C)), Annotation [C16H24O-3H]+, Rule of HR True"
+231.09344	683317	"Theoretical m/z 231.093505, Mass diff 0 (0.28 ppm), SMILES C=1C=C(C=CC=1CC2CCC(CC)C2(C))Cl, Annotation [C15H21Cl-5H]+, Rule of HR True"
+233.10908	877548	"Theoretical m/z 233.109155, Mass diff 0 (0.32 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C2)C(C)C)Cl, Annotation [C15H21Cl-3H]+, Rule of HR True"
+235.10588	223880
+246.11681	737316
+248.05836	782792	"Theoretical m/z 248.058511, Mass diff 0 (0.61 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-3H]+, Rule of HR True"
+248.11368	220005
+249.1039	3299884	"Theoretical m/z 249.104074, Mass diff 0 (0.7 ppm), SMILES OC2(C)(C(CC1=CC=C(C=C1)Cl)CCC2(CC)), Annotation [C15H21ClO-3H]+, Rule of HR True"
+250.05548	259300
+250.10683	494138
+251.10088	1623564
+252.10431	199882
+253.11633	191677
+262.074	712107	"Theoretical m/z 262.074151, Mass diff 0 (0.58 ppm), SMILES OC(C)(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C13H16ClN3O-3H]+, Rule of HR True"
+264.07089	229266
+264.12738	1390572	"Theoretical m/z 264.126203, Mass diff 0.001 (4.45 ppm), SMILES N=1C=NN(C=1)CCC(CC2=CC=C(C=C2)Cl)CC, Annotation [C14H18ClN3+H]+, Rule of HR True"
+265.13052	243719
+266.12424	446048	"Theoretical m/z 266.129337, Mass diff 0.005 (0 ppm), Formula C16H16N3O"
+272.09467	1342335	"Theoretical m/z 272.094903, Mass diff 0 (0.86 ppm), SMILES N=1C=NN(C=1)CC3CCCC3(CC2=CC=C(C=C2)Cl), Annotation [C15H18ClN3-3H]+, Rule of HR True"
+273.09802	208088
+274.09177	398722
+315.14929	843286
+317.14648	279230	"Theoretical m/z 317.142066, Mass diff -0.005 (0 ppm), Formula C18H22ClN2O"
+318.13675	472244	"Theoretical m/z 318.136768, Mass diff 0 (0.06 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(CC)), Annotation [C17H22ClN3O-H]+, Rule of HR True"
+333.15979	441118	"Theoretical m/z 333.160249, Mass diff 0 (1.38 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(C(C)C)), Annotation [C18H24ClN3O]+, Rule of HR False"
+
+NAME: Fuberidazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1921.2
+PRECURSORMZ: 184.0631
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H8N2O
+INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 18
+75.02293	366866	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03854	582142	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True"
+78.0464	672001	"Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6]+, Rule of HR False"
+90.03384	993572	"Theoretical m/z 90.033822, Mass diff 0 (0.2 ppm), SMILES NC=1C=CC=CC=1, Annotation [C6H7N-3H]+, Rule of HR True"
+91.05421	401085	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.03124	877233
+102.04637	803146	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.04161	1202454	"Theoretical m/z 103.041647, Mass diff 0 (0.36 ppm), SMILES N(=C)C1=CC=CC=C1, Annotation [C7H7N-2H]+, Rule of HR False"
+104.06198	371228	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+128.04941	1735678	"Theoretical m/z 128.049478, Mass diff 0 (0.53 ppm), SMILES N(=CC=C)C1=CC=CC=C1, Annotation [C9H9N-3H]+, Rule of HR True"
+129.04462	4268916	"Theoretical m/z 129.044717, Mass diff 0 (0.75 ppm), SMILES N=1C2=CC=CC=C2(NC=1C), Annotation [C8H8N2-3H]+, Rule of HR True"
+130.03987	1771538	"Theoretical m/z 130.041865, Mass diff 0.001 (0 ppm), Formula C9H6O"
+155.06026	9084013	"Theoretical m/z 155.060373, Mass diff 0 (0.73 ppm), SMILES N1=C(C=CC)NC2=CC=CC=C12, Annotation [C10H10N2-3H]+, Rule of HR True"
+156.06798	8949166	"Theoretical m/z 156.068198, Mass diff 0 (1.4 ppm), SMILES N1=C(C=CC)NC2=CC=CC=C12, Annotation [C10H10N2-2H]+, Rule of HR False"
+157.07146	861910
+183.05537	5751322	"Theoretical m/z 183.055838, Mass diff 0 (0 ppm), Formula C11H7N2O"
+184.06306	33889968	"Theoretical m/z 184.063111, Mass diff 0 (0.28 ppm), SMILES N=1C3=CC=CC=C3(NC=1C=2OC=CC=2), Annotation [C11H8N2O]+, Rule of HR False"
+185.0663	4265171
+
+
+NAME: Fenpropimorph_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1911.8
+PRECURSORMZ: 303.25565
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H33NO
+INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
+INCHI: 
+SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 10
+86.05997	179818	"Theoretical m/z 86.060037, Mass diff 0 (0.78 ppm), SMILES OC(C)CNC, Annotation [C4H11NO-3H]+, Rule of HR True"
+91.05418	208328	"Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+110.09638	444312	"Theoretical m/z 110.096428, Mass diff 0 (-0.44 ppm), SMILES CCC1=[N+](C)CC=C1, Annotation [C7H12N]+, Rule of HR True"
+126.06744	159501
+126.09129	184545	"Theoretical m/z 126.091338, Mass diff 0 (0.38 ppm), SMILES OC(C)CN(C)CCC, Annotation [C7H17NO-5H]+, Rule of HR True"
+128.10686	11155056	"Theoretical m/z 128.106983, Mass diff 0 (0.96 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO-H]+, Rule of HR True"
+129.06969	977330	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.0854	192796	"Theoretical m/z 131.085519, Mass diff 0 (0.91 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+147.08029	188461	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+303.25565	138525	"Theoretical m/z 303.255677, Mass diff 0 (0.09 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO]+, Rule of HR False"
+
+NAME: Fenpropimorph_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1954.8
+PRECURSORMZ: 303.25555
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H33NO
+INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
+INCHI: 
+SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+70.0651	20307440	"Theoretical m/z 70.065126, Mass diff 0 (0.37 ppm), SMILES N(C)CCC, Annotation [C4H11N-3H]+, Rule of HR True"
+84.08075	9429270	"Theoretical m/z 84.080772, Mass diff 0 (-0.27 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True"
+86.05998	14735932	"Theoretical m/z 86.060037, Mass diff 0 (0.66 ppm), SMILES OC(C)CNC, Annotation [C4H11NO-3H]+, Rule of HR True"
+91.05418	16775366	"Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+105.06986	5865755	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+110.09638	68981208	"Theoretical m/z 110.096428, Mass diff 0 (-0.44 ppm), SMILES CCC1=[N+](C)CC=C1, Annotation [C7H12N]+, Rule of HR True"
+115.05417	11662899	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06978	26159858	"Theoretical m/z 117.069879, Mass diff 0 (0.84 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
+128.10686	552684096	"Theoretical m/z 128.106983, Mass diff 0 (0.96 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO-H]+, Rule of HR True"
+129.11005	49092144
+131.08536	12380929	"Theoretical m/z 131.085519, Mass diff 0 (1.21 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+145.10107	15727732	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+173.13243	14628819	"Theoretical m/z 173.13247, Mass diff 0 (0.23 ppm), SMILES C=1C=C(C=CC=1CCC)C(C)(C)C, Annotation [C13H20-3H]+, Rule of HR True"
+303.25555	8990729	"Theoretical m/z 303.255677, Mass diff 0 (0.42 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO]+, Rule of HR False"
+
+NAME: Spirodiclofen
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2708.9
+PRECURSORMZ: 355.0697
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H24Cl2O4
+INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 112
+67.05418	793767	"Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
+69.06983	1078922	"Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
+70.07768	577399	"Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False"
+71.08548	56536816	"Theoretical m/z 71.085529, Mass diff 0 (0.69 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True"
+72.08881	3225862
+72.98389	648038	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+73.04674	722811
+77.03853	584677	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05418	2076981	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+81.06986	5217548	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+85.10114	623731	"Theoretical m/z 85.101179, Mass diff 0 (0.46 ppm), SMILES C1CCCCC1, Annotation [C6H12+H]+, Rule of HR True"
+86.01503	894576	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.0229	3033692	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+96.98394	1989493	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.98093	1039683
+99.08037	2470348	"Theoretical m/z 99.080444, Mass diff 0 (-0.75 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
+106.94493	1625718	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+108.94199	1335406
+109.06474	12611894	"Theoretical m/z 109.064788, Mass diff 0 (0.44 ppm), SMILES OCC1CCCCC1, Annotation [C7H14O-5H]+, Rule of HR True"
+110.10894	821321
+115.05412	586960	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+120.9839	744950	"Theoretical m/z 120.983954, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-5H]+, Rule of HR True"
+121.99167	2286094
+122.99945	4078054	"Theoretical m/z 122.999605, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
+123.98871	1046432
+124.99653	1479155
+139.05414	930959	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+149.01517	590093	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02309	618264
+151.01216	588830
+152.06189	1180781
+153.05449	1727292	"Theoretical m/z 153.054626, Mass diff 0 (0.89 ppm), SMILES O=COCC1(O)(CCCCC1), Annotation [C8H14O3-5H]+, Rule of HR True"
+156.96056	38544056	"Theoretical m/z 156.960626, Mass diff 0 (0.42 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-3H]+, Rule of HR True"
+157.96393	3953012
+158.95756	26516482
+159.96098	2873824
+160.95456	5088790
+162.02293	969978
+165.00996	637221	"Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
+165.06976	901499	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+172.95544	2434012	"Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
+172.96677	598756	"Theoretical m/z 172.964161, Mass diff -0.003 (0 ppm), Formula C6H2ClO4"
+174.95253	1385214
+178.07748	593661	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.0854	772918	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+181.00473	651363	"Theoretical m/z 181.005632, Mass diff 0 (0 ppm), Formula C9H6ClO2"
+182.97621	1311860	"Theoretical m/z 182.976831, Mass diff 0 (0 ppm), Formula C9H5Cl2"
+184.95549	16351876	"Theoretical m/z 184.955545, Mass diff 0 (0.3 ppm), SMILES O=CCC=1C=CC(=CC=1Cl)Cl, Annotation [C8H6Cl2O-3H]+, Rule of HR True"
+185.96332	3179122
+186.9525	9855636
+187.9604	1871133
+188.94949	1605572
+193.00499	739290	"Theoretical m/z 193.005632, Mass diff 0 (0 ppm), Formula C10H6ClO2"
+194.98427	7513598	"Theoretical m/z 194.984897, Mass diff 0 (0 ppm), Formula C9H4ClO3"
+195.98772	689211
+196.98112	2681645	"Theoretical m/z 196.979417, Mass diff -0.002 (0 ppm), Formula C12H2ClO"
+198.9888	630566
+203.0622	1237348	"Theoretical m/z 203.062753, Mass diff 0 (0 ppm), Formula C13H12Cl"
+205.00513	772854	"Theoretical m/z 205.005632, Mass diff 0 (0 ppm), Formula C11H6ClO2"
+208.99983	1149129	"Theoretical m/z 209.000547, Mass diff 0 (0 ppm), Formula C10H6ClO3"
+212.95032	9069948	"Theoretical m/z 212.950464, Mass diff 0 (0.67 ppm), SMILES O=COC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H6Cl2O2-3H]+, Rule of HR True"
+213.95361	827368
+214.94734	5844187	"Theoretical m/z 214.94553, Mass diff -0.002 (0 ppm), Formula C12HCl2"
+215.0622	717804	"Theoretical m/z 215.062753, Mass diff 0 (0 ppm), Formula C14H12Cl"
+216.94455	1200477
+220.99991	2527743	"Theoretical m/z 221.000547, Mass diff 0 (0 ppm), Formula C11H6ClO3"
+222.99702	1010379	"Theoretical m/z 222.995067, Mass diff -0.003 (0 ppm), Formula C14H4ClO"
+229.95314	5882692
+230.96129	2929632	"Theoretical m/z 230.961033, Mass diff 0 (1.11 ppm), SMILES O=C(O)C(=CO)C=1C=CC(=CC=1Cl)Cl, Annotation [C9H6Cl2O3-H]+, Rule of HR True"
+231.05702	3383059	"Theoretical m/z 231.057668, Mass diff 0 (0 ppm), Formula C14H12ClO"
+231.95016	4055450
+232.95822	1879972	"Theoretical m/z 232.956095, Mass diff -0.003 (0 ppm), Formula C12H3Cl2O"
+233.07263	2744165	"Theoretical m/z 233.073318, Mass diff 0 (0 ppm), Formula C14H14ClO"
+233.9471	620373
+240.98149	2823639	"Theoretical m/z 240.981769, Mass diff 0 (1.16 ppm), SMILES O=C1OC(C=C1C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H8Cl2O2-H]+, Rule of HR True"
+241.04132	1149427	"Theoretical m/z 241.042018, Mass diff 0 (0 ppm), Formula C15H10ClO"
+242.97868	2126894	"Theoretical m/z 242.976831, Mass diff -0.002 (0 ppm), Formula C14H5Cl2"
+243.0683	1057429	"Theoretical m/z 243.065734, Mass diff -0.003 (0 ppm), Formula C14H11O4"
+249.02307	779724	"Theoretical m/z 249.023238, Mass diff 0 (0.68 ppm), SMILES C1=CC(=CC(=C1C=CC2CCCCC2)Cl)Cl, Annotation [C14H16Cl2-5H]+, Rule of HR True"
+249.06749	7548206	"Theoretical m/z 249.067682, Mass diff 0 (0.77 ppm), SMILES O=C(OC=CC=1C=CC=CC=1Cl)C(C)(C)CC, Annotation [C14H17ClO2-3H]+, Rule of HR True"
+250.07083	1063661
+251.02005	574268	"Theoretical m/z 251.024175, Mass diff 0.004 (0 ppm), Formula C10H13Cl2O3"
+251.06451	2669247	"Theoretical m/z 251.062753, Mass diff -0.002 (0 ppm), Formula C17H12Cl"
+252.00992	659834
+255.96852	767131
+256.97665	2332021	"Theoretical m/z 256.976673, Mass diff 0 (0.09 ppm), SMILES O=C1OC(C(O)=C1C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H8Cl2O3-H]+, Rule of HR True"
+257.96573	698754
+258.04419	1555019
+258.97388	1387856	"Theoretical m/z 258.971745, Mass diff -0.003 (0 ppm), Formula C14H5Cl2O"
+259.05191	44058220	"Theoretical m/z 259.052026, Mass diff 0 (0.45 ppm), SMILES O=C1OC3(C=C1C=2C=CC=CC=2Cl)(CCCCC3), Annotation [C15H15ClO2-3H]+, Rule of HR True"
+260.05512	7488649
+261.04892	13633221
+262.05216	2177265
+266.02585	824214
+267.03388	982686	"Theoretical m/z 267.033807, Mass diff 0 (0.27 ppm), SMILES OC(=CC=1C=CC(=CC=1Cl)Cl)C2CCCCC2, Annotation [C14H16Cl2O-3H]+, Rule of HR True"
+270.99219	759541	"Theoretical m/z 270.992328, Mass diff 0 (0.51 ppm), SMILES O=C1OC(C(O)=C1C=2C=CC(=CC=2Cl)Cl)(C)C, Annotation [C12H10Cl2O3-H]+, Rule of HR True"
+277.06253	24436246	"Theoretical m/z 277.06261, Mass diff 0 (0.29 ppm), SMILES O=C1OC3(C(O)=C1C=2C=CC=CC=2Cl)(CCCCC3), Annotation [C15H15ClO3-H]+, Rule of HR True"
+278.0658	4134138
+279.05954	7898326	"Theoretical m/z 279.057668, Mass diff -0.002 (0 ppm), Formula C18H12ClO"
+280.06287	1256777
+284.03659	771925
+294.02063	16094732
+295.02481	3910232
+296.01785	10630813
+297.008	5716267	"Theoretical m/z 297.007989, Mass diff 0 (0.04 ppm), SMILES O=CC(=COC(=O)C(C)CC)C=1C=CC(=CC=1Cl)Cl, Annotation [C14H14Cl2O3-3H]+, Rule of HR True"
+298.01511	1753246
+299.00485	2460292	"Theoretical m/z 299.003045, Mass diff -0.002 (0 ppm), Formula C17H9Cl2O"
+312.03119	28511522
+313.03818	4834795
+314.02814	18075084
+315.03473	2876409
+316.02545	3211035
+
+NAME: Spiromesifen
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2456.3
+PRECURSORMZ: 370.2135
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H30O4
+INCHIKEY: GOLXNESZZPUPJE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 90
+67.05415	3175431	"Theoretical m/z 67.054223, Mass diff 0 (1.09 ppm), SMILES C1CCCC1, Annotation [C5H10-3H]+, Rule of HR True"
+71.08546	10402680	"Theoretical m/z 71.085529, Mass diff 0 (0.97 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True"
+77.03849	1721251	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+83.08543	2027139	"Theoretical m/z 83.085529, Mass diff 0 (1.19 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True"
+91.05416	16935472	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+95.04903	6679960	"Theoretical m/z 95.049141, Mass diff 0 (-1.17 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+99.08034	8274780	"Theoretical m/z 99.080444, Mass diff 0 (-1.05 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
+103.05415	1578023	"Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-3H]+, Rule of HR True"
+105.06977	1526270	"Theoretical m/z 105.069873, Mass diff 0 (0.98 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+115.05413	20123018	"Theoretical m/z 115.054229, Mass diff 0 (0.86 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-5H]+, Rule of HR True"
+116.06194	11668802	"Theoretical m/z 116.062054, Mass diff 0 (0.98 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-4H]+, Rule of HR False"
+117.06976	4168136	"Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
+119.08542	2745308	"Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C1=C(C=C(C=C1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
+127.05405	1711000	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06189	11350620	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.0697	10933793	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07759	4526740
+131.0854	12743778	"Theoretical m/z 131.085519, Mass diff 0 (0.91 ppm), SMILES C1=C(C=C(C(=C1C)C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
+132.09314	3010624	"Theoretical m/z 132.093344, Mass diff 0 (1.55 ppm), SMILES C1=C(C=C(C(=C1C)C)C)C, Annotation [C10H14-2H]+, Rule of HR False"
+141.06972	5024998	"Theoretical m/z 141.069869, Mass diff 0 (1.06 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-5H]+, Rule of HR True"
+142.07761	3827966
+143.08542	2925609	"Theoretical m/z 143.085519, Mass diff 0 (0.69 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True"
+144.09323	3317437	"Theoretical m/z 144.093344, Mass diff 0 (0.79 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-2H]+, Rule of HR False"
+145.06467	3400779	"Theoretical m/z 145.064798, Mass diff 0 (0.88 ppm), SMILES O=CCC1=C(C=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
+152.06189	2354152
+153.06967	3298232	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07744	1529168
+155.0853	5865959	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.0932	2631832
+157.10107	4453549	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+158.07253	4507125
+159.08028	8640870	"Theoretical m/z 159.080438, Mass diff 0 (0.99 ppm), SMILES OC=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14O-3H]+, Rule of HR True"
+160.08809	5180084
+161.09592	1506787	"Theoretical m/z 161.096088, Mass diff 0 (1.04 ppm), SMILES OC=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14O-H]+, Rule of HR True"
+165.06975	3997219	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07758	1776239	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+167.0854	3987655	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+168.09316	1514487
+169.10103	6590463	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+170.07246	7081722
+171.08025	2588819	"Theoretical m/z 171.080438, Mass diff 0 (1.1 ppm), SMILES O=CC(=C)C1=C(C=C(C=C1C)C)C, Annotation [C12H14O-3H]+, Rule of HR True"
+178.0775	1949188	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08528	2769332	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+181.10097	2305548	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
+182.10893	3962598
+183.11668	7325449	"Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
+184.08807	2534218
+185.09599	8064514	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
+186.06738	17220584
+187.07513	9154091	"Theoretical m/z 187.075357, Mass diff 0 (1.21 ppm), SMILES O=COC=CC1=C(C=C(C=C1C)C)C, Annotation [C12H14O2-3H]+, Rule of HR True"
+188.08292	4233670
+192.09303	1904970
+193.10106	6213482	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+194.10886	2035632
+195.11668	6948106	"Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
+196.11995	1595436
+197.09596	1929622	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
+197.13232	5787302	"Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
+198.14017	5509288
+199.14793	3398347	"Theoretical m/z 199.148676, Mass diff 0 (0 ppm), Formula C15H19"
+207.11671	1954001	"Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15"
+208.12457	18381930
+209.13242	30892888	"Theoretical m/z 209.132476, Mass diff 0 (0.27 ppm), SMILES C(=CC1CCCC1)C2=C(C=C(C=C2C)C)C, Annotation [C16H22-5H]+, Rule of HR True"
+210.14017	12362465
+211.11157	7293429	"Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O"
+212.08301	12313432	"Theoretical m/z 212.083187, Mass diff 0 (0.84 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)C, Annotation [C14H16O2-4H]+, Rule of HR False"
+213.09078	8145667	"Theoretical m/z 213.091012, Mass diff 0 (1.09 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)C, Annotation [C14H16O2-3H]+, Rule of HR True"
+221.09599	3977114	"Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O"
+225.09082	5378136	"Theoretical m/z 225.091003, Mass diff 0 (0.81 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)(C)C, Annotation [C15H18O2-5H]+, Rule of HR True"
+226.13502	33648808
+227.14288	8730699
+231.10144	22586628	"Theoretical m/z 231.101566, Mass diff 0 (0.55 ppm), SMILES O=CC(=COC(=O)C)C1=C(C=C(C=C1C)C)C, Annotation [C14H16O3-H]+, Rule of HR True"
+232.10477	3282188
+236.11935	17187076
+237.1272	5369130
+239.1064	9499207	"Theoretical m/z 239.106658, Mass diff 0 (1.08 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)CCC, Annotation [C16H20O2-5H]+, Rule of HR True"
+240.10962	1498443
+244.14571	5107092
+253.12219	2480653	"Theoretical m/z 253.122314, Mass diff 0 (0.49 ppm), SMILES O=COC(=CC1=C(C=C(C=C1C)C)C)C2CCCC2, Annotation [C17H22O2-5H]+, Rule of HR True"
+254.12984	147919168
+255.13251	23493706
+256.1351	2330954
+257.11691	2918090	"Theoretical m/z 257.117212, Mass diff 0 (1.17 ppm), SMILES O=C1OC(C(O)=C1C2=C(C=C(C=C2C)C)C)CCC, Annotation [C16H20O3-3H]+, Rule of HR True"
+271.13251	1916258	"Theoretical m/z 271.132862, Mass diff 0 (1.3 ppm), SMILES O=C1OC3(C(O)=C1C2=C(C=C(C=C2C)C)C)(CCCC3), Annotation [C17H20O3-H]+, Rule of HR True"
+272.14035	132784976
+273.14786	31357560
+274.15247	4682224
+296.14047	5468397
+352.203	3697482
+370.2135	3727782	"Theoretical m/z 370.213868, Mass diff 0 (0.99 ppm), SMILES O=C1OC3(C(OC(=O)CC(C)(C)C)=C1C2=C(C=C(C=C2C)C)C)(CCCC3), Annotation [C23H30O4]+, Rule of HR False"
+
+NAME: Spirotetramat
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2767.8
+PRECURSORMZ: 373.18823
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H27NO5
+INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)OC1=C(C(=O)NC12CCC(CC2)OC)C3=C(C=CC(=C3)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 158
+73.04674	419679
+77.03853	488761	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04638	157046	"Theoretical m/z 78.046404, Mass diff 0 (0.3 ppm), SMILES C1CCCCC1, Annotation [C6H12-6H]+, Rule of HR False"
+79.0542	542839	"Theoretical m/z 79.054229, Mass diff 0 (0.36 ppm), SMILES C1CCCCC1, Annotation [C6H12-5H]+, Rule of HR True"
+80.062	266705	"Theoretical m/z 80.062054, Mass diff 0 (0.67 ppm), SMILES C1CCCCC1, Annotation [C6H12-4H]+, Rule of HR False"
+89.03854	320649	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05421	2121538	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.06202	163409	"Theoretical m/z 92.062051, Mass diff 0 (0.33 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False"
+94.07769	468607	"Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
+96.09329	1322750	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
+99.11678	127279	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
+102.04637	343944	"Theoretical m/z 102.046398, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=C(C=1)C)C, Annotation [C8H10-4H]+, Rule of HR False"
+103.05421	442183	"Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES C=1C=CC(=C(C=1)C)C, Annotation [C8H10-3H]+, Rule of HR True"
+105.06986	134875	"Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True"
+106.0776	129459	"Theoretical m/z 106.077698, Mass diff 0 (0.93 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10]+, Rule of HR False"
+111.08041	439146	"Theoretical m/z 111.080438, Mass diff 0 (0.25 ppm), SMILES O(C)C1CCCCC1, Annotation [C7H14O-3H]+, Rule of HR True"
+111.11678	471357	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+115.05417	6630081	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06196	1568312	"Theoretical m/z 116.062054, Mass diff 0 (0.81 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-4H]+, Rule of HR False"
+117.06979	5320544	"Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
+118.07761	1694037
+119.08546	671013	"Theoretical m/z 119.085529, Mass diff 0 (0.58 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
+120.09328	156505
+122.10891	271239
+127.05402	261296	"Theoretical m/z 127.054229, Mass diff 0 (1.64 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-5H]+, Rule of HR True"
+128.06192	1996886	"Theoretical m/z 128.062054, Mass diff 0 (1.05 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-4H]+, Rule of HR False"
+128.10692	572008	"Theoretical m/z 128.106983, Mass diff 0 (0.49 ppm), SMILES O(C)C1CCC(N)CC1, Annotation [C7H15NO-H]+, Rule of HR True"
+129.06973	1063072	"Theoretical m/z 129.069879, Mass diff 0 (1.15 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-3H]+, Rule of HR True"
+130.07761	495700
+131.08545	1517879	"Theoretical m/z 131.085529, Mass diff 0 (0.6 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-H]+, Rule of HR True"
+132.08881	361546
+134.10892	110530	"Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14"
+139.05405	112824	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06973	628759	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07764	490025
+143.08543	1401568	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.08075	945259
+145.06468	2625938	"Theoretical m/z 145.064798, Mass diff 0 (0.81 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
+146.07248	2393155	"Theoretical m/z 146.072623, Mass diff 0 (0.98 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-2H]+, Rule of HR False"
+147.08037	413275	"Theoretical m/z 147.080448, Mass diff 0 (0.53 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-H]+, Rule of HR True"
+147.11673	455891	"Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
+152.06187	270475
+153.06967	537101	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07761	315187
+155.08542	1076571	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.05662	841178
+157.10123	701427	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+158.09634	580466
+159.08037	990971	"Theoretical m/z 159.080448, Mass diff 0 (0.49 ppm), SMILES O=CC(=C)C=1C=C(C=CC=1C)C, Annotation [C11H12O-H]+, Rule of HR True"
+160.07573	209870	"Theoretical m/z 160.075693, Mass diff 0 (0.23 ppm), SMILES O=C(N)CC=1C=C(C=CC=1C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
+165.06976	600233	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07764	282917	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+167.08537	514310	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+168.0806	303789
+169.10106	479467	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+170.09624	555769
+171.08028	1517056	"Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
+172.05176	1242323
+172.08815	876870
+173.05971	1191106	"Theoretical m/z 173.059701, Mass diff 0 (0.05 ppm), SMILES O=CC(=CO)C=1C=C(C=CC=1C)C, Annotation [C11H12O2-3H]+, Rule of HR True"
+173.13229	346872	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
+174.10391	910681
+175.07535	139017	"Theoretical m/z 175.075351, Mass diff 0 (0.01 ppm), SMILES O=CC(=CO)C=1C=C(C=CC=1C)C, Annotation [C11H12O2-H]+, Rule of HR True"
+177.16368	233485	"Theoretical m/z 177.164326, Mass diff 0 (0 ppm), Formula C13H21"
+178.07765	295164	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08542	421821	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.09328	497226
+181.10103	283412	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
+182.10895	406235
+183.08043	558768	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+184.08806	359278
+185.09596	379952	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
+186.09111	430502	"Theoretical m/z 186.091343, Mass diff 0 (1.25 ppm), SMILES O=C1NCC=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO-H]+, Rule of HR True"
+187.09892	162270
+187.14798	183957	"Theoretical m/z 187.148676, Mass diff 0 (0 ppm), Formula C14H19"
+191.08524	132095	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+191.17931	144081	"Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23"
+192.09314	283467
+193.10104	212200	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+194.09656	347199	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
+195.11685	678645	"Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
+196.07579	423849	"Theoretical m/z 196.075683, Mass diff 0 (0.55 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO-5H]+, Rule of HR True"
+197.08342	440174
+197.13214	888276	"Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
+198.09129	2199988	"Theoretical m/z 198.091333, Mass diff 0 (0.22 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO-3H]+, Rule of HR True"
+199.09457	405860
+200.0706	1396615	"Theoretical m/z 200.070611, Mass diff 0 (0.06 ppm), SMILES O=C1NCC(O)=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO2-3H]+, Rule of HR True"
+201.07831	179192
+203.09396	284650	"Theoretical m/z 203.094086, Mass diff 0 (0.62 ppm), SMILES O=C1NCC(O)=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO2]+, Rule of HR False"
+205.10115	174329	"Theoretical m/z 205.101725, Mass diff 0 (0 ppm), Formula C16H13"
+207.11682	581051	"Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15"
+208.07297	213793	"Theoretical m/z 208.076239, Mass diff 0.003 (0 ppm), Formula C14H10NO"
+209.09608	137784	"Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O"
+209.13245	837217	"Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17"
+210.09126	497577	"Theoretical m/z 210.091338, Mass diff 0 (0.37 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-5H]+, Rule of HR True"
+211.09911	3955962	"Theoretical m/z 211.099163, Mass diff 0 (0.25 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-4H]+, Rule of HR False"
+212.10693	2361240	"Theoretical m/z 212.106988, Mass diff 0 (0.27 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-3H]+, Rule of HR True"
+213.09084	441211
+214.08612	9047846	"Theoretical m/z 214.086252, Mass diff 0 (0.61 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO2-3H]+, Rule of HR True"
+215.08949	1820005
+216.1019	5444286	"Theoretical m/z 216.101902, Mass diff 0 (0.01 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True"
+217.10535	768753
+222.12747	315183	"Theoretical m/z 222.125594, Mass diff -0.002 (0 ppm), Formula C13H18O3"
+223.11153	326853	"Theoretical m/z 223.11229, Mass diff 0 (0 ppm), Formula C16H15O"
+224.10692	687946	"Theoretical m/z 224.106994, Mass diff 0 (0.33 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO-5H]+, Rule of HR True"
+225.12721	347500	"Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
+226.12257	1220713	"Theoretical m/z 226.122644, Mass diff 0 (0.33 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO-3H]+, Rule of HR True"
+227.09387	307940	"Theoretical m/z 227.094082, Mass diff 0 (0.93 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-4H]+, Rule of HR False"
+228.10187	1044148	"Theoretical m/z 228.101907, Mass diff 0 (0.16 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-3H]+, Rule of HR True"
+229.10986	859521	"Theoretical m/z 229.109732, Mass diff 0 (0.56 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-2H]+, Rule of HR False"
+230.11803	196658	"Theoretical m/z 230.117557, Mass diff 0 (2.05 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-H]+, Rule of HR True"
+235.11163	1824266	"Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"
+236.11472	450961
+238.12224	140535	"Theoretical m/z 238.122634, Mass diff 0 (1.65 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-5H]+, Rule of HR True"
+239.13011	232450	"Theoretical m/z 239.130459, Mass diff 0 (1.46 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-4H]+, Rule of HR False"
+240.1382	1447454	"Theoretical m/z 240.138284, Mass diff 0 (0.35 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-3H]+, Rule of HR True"
+241.12224	302456	"Theoretical m/z 241.122855, Mass diff 0 (0 ppm), Formula C16H17O2"
+242.11722	1567674	"Theoretical m/z 242.117563, Mass diff 0 (1.42 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO2-3H]+, Rule of HR True"
+243.12044	212490
+244.13319	2081890	"Theoretical m/z 244.133213, Mass diff 0 (0.09 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True"
+245.13683	351862
+250.12264	509348	"Theoretical m/z 250.123189, Mass diff 0 (0 ppm), Formula C17H16NO"
+251.13066	803099	"Theoretical m/z 251.130459, Mass diff 0 (0.8 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCCCC3), Annotation [C17H21NO-4H]+, Rule of HR False"
+252.13828	1372876	"Theoretical m/z 252.138284, Mass diff 0 (0.02 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCCCC3), Annotation [C17H21NO-3H]+, Rule of HR True"
+253.14143	258104
+254.11742	1437857	"Theoretical m/z 254.117553, Mass diff 0 (0.52 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO2-5H]+, Rule of HR True"
+255.12068	201760
+256.13248	172323	"Theoretical m/z 256.133203, Mass diff 0.001 (2.82 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO2-3H]+, Rule of HR True"
+257.14099	510344
+266.11697	233410	"Theoretical m/z 266.118104, Mass diff 0.001 (0 ppm), Formula C17H16NO2"
+267.13782	155156	"Theoretical m/z 267.137969, Mass diff 0 (0.56 ppm), SMILES O=CC(=CC1CCC(OC)CC1)C=2C=C(C=CC=2C)C, Annotation [C18H24O2-5H]+, Rule of HR True"
+268.13303	9799741	"Theoretical m/z 268.133208, Mass diff 0 (0.67 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CCC(OC)C, Annotation [C17H23NO2-5H]+, Rule of HR True"
+269.14093	2354083
+270.14871	9624531	"Theoretical m/z 270.148864, Mass diff 0 (0.57 ppm), SMILES OC(=CC=1C=C(C=CC=1C)C)C2(N)(CCC(OC)CC2), Annotation [C17H25NO2-5H]+, Rule of HR True"
+271.15201	1715334
+272.1542	115464
+280.16937	367334	"Theoretical m/z 280.170139, Mass diff 0 (0 ppm), Formula C19H22NO"
+282.1489	935353	"Theoretical m/z 282.149404, Mass diff 0 (0 ppm), Formula C18H20NO2"
+283.15677	2884035	"Theoretical m/z 283.156683, Mass diff 0 (0.31 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCC(OC)CC3), Annotation [C18H23NO2-2H]+, Rule of HR False"
+284.16501	2802486
+285.16806	543606
+286.14362	10994934	"Theoretical m/z 286.143757, Mass diff 0 (0.48 ppm), SMILES O=COC1=C(C(=O)NC1(CC)CC)C=2C=C(C=CC=2C)C, Annotation [C17H21NO3-H]+, Rule of HR True"
+287.14697	2045058
+288.14969	187939
+296.16434	1072139	"Theoretical m/z 296.165054, Mass diff 0 (0 ppm), Formula C19H22NO2"
+297.17203	319908
+298.18018	3450351	"Theoretical m/z 298.180704, Mass diff 0 (0 ppm), Formula C19H24NO2"
+299.18359	1282544
+300.15936	5360902	"Theoretical m/z 300.159412, Mass diff 0 (0.17 ppm), SMILES O=C1NC3(C(O)=C1C=2C=C(C=CC=2C)C)(CCC(OC)CC3), Annotation [C18H23NO3-H]+, Rule of HR True"
+301.1618	1202136
+312.19553	165816	"Theoretical m/z 312.196354, Mass diff 0 (0 ppm), Formula C20H26NO2"
+314.17471	5071516	"Theoretical m/z 314.175073, Mass diff 0 (1.16 ppm), SMILES O=C(OC(=CC=1C=C(C=CC=1C)C)C2(N)(CCCCC2))OCC, Annotation [C19H27NO3-3H]+, Rule of HR True"
+315.17838	1174670
+327.14618	236512
+328.15353	317644	"Theoretical m/z 328.154346, Mass diff 0.001 (2.49 ppm), SMILES O=COC1=C(C(=O)NC12(CCC(OC)CC2))C=3C=C(C=CC=3C)C, Annotation [C19H23NO4-H]+, Rule of HR True"
+373.18823	5883236	"Theoretical m/z 373.188386, Mass diff 0 (0.42 ppm), SMILES O=C(OC1=C(C(=O)NC12(CCC(OC)CC2))C=3C=C(C=CC=3C)C)OCC, Annotation [C21H27NO5]+, Rule of HR False"
+374.19165	1444224
+375.19476	204477
+
+NAME: 17-alpha-Ethynylestradiol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2792.7
+PRECURSORMZ: 296.17728
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H24O2
+INCHIKEY: BFPYWIDHMRZLRN-SLHNCBLASA-N
+INCHI: 
+SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 101
+67.0543	812371	"Theoretical m/z 67.054226, Mass diff 0 (1.11 ppm), SMILES C#CCCC, Annotation [C5H8-H]+, Rule of HR True"
+77.03865	2386695	"Theoretical m/z 77.038578, Mass diff 0 (0.94 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.0465	603246	"Theoretical m/z 78.046403, Mass diff 0 (1.25 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05433	2369773	"Theoretical m/z 79.054228, Mass diff 0 (1.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+81.06998	1645057	"Theoretical m/z 81.069878, Mass diff 0 (1.26 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+89.03867	634106	"Theoretical m/z 89.038575, Mass diff 0 (1.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05435	4904720	"Theoretical m/z 91.054226, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05772	525503
+93.07003	1043109	"Theoretical m/z 93.069876, Mass diff 0 (1.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
+95.08564	941358	"Theoretical m/z 95.085525, Mass diff 0 (1.21 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
+103.05438	2247082	"Theoretical m/z 103.054229, Mass diff 0 (1.47 ppm), SMILES C#CC1CCCC1(C), Annotation [C8H12-5H]+, Rule of HR True"
+105.07003	2986699	"Theoretical m/z 105.069879, Mass diff 0 (1.44 ppm), SMILES C#CC1CCCC1(C), Annotation [C8H12-3H]+, Rule of HR True"
+107.04928	2410829	"Theoretical m/z 107.049141, Mass diff 0 (1.3 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05712	573963	"Theoretical m/z 108.056967, Mass diff 0 (1.41 ppm), SMILES C#CC1(O)(CCCC1), Annotation [C7H10O-2H]+, Rule of HR False"
+115.05437	7023509	"Theoretical m/z 115.054227, Mass diff 0 (1.25 ppm), SMILES C#CC1CCCC1(CC), Annotation [C9H14-7H]+, Rule of HR True"
+116.06217	2511961	"Theoretical m/z 116.062052, Mass diff 0 (1.02 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-6H]+, Rule of HR False"
+117.06999	3493086	"Theoretical m/z 117.069877, Mass diff 0 (0.97 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-5H]+, Rule of HR True"
+118.0733	518570
+119.08567	974041	"Theoretical m/z 119.085527, Mass diff 0 (1.2 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-3H]+, Rule of HR True"
+120.05711	754953	"Theoretical m/z 120.056965, Mass diff 0 (1.21 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O-4H]+, Rule of HR False"
+121.06491	1790399	"Theoretical m/z 121.06479, Mass diff 0 (0.99 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O-3H]+, Rule of HR True"
+124.08841	2228104	"Theoretical m/z 124.088265, Mass diff 0 (1.17 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O]+, Rule of HR False"
+127.05434	1208802	"Theoretical m/z 127.054229, Mass diff 0 (0.88 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True"
+128.06218	3587378	"Theoretical m/z 128.062054, Mass diff 0 (0.98 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False"
+129.06998	2606229	"Theoretical m/z 129.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True"
+130.07782	486532
+131.04932	6518714	"Theoretical m/z 131.049148, Mass diff 0 (1.32 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
+132.0571	1938124	"Theoretical m/z 132.056963, Mass diff 0 (1.04 ppm), SMILES C#CC1(O)(CCCC1(CC)), Annotation [C9H14O-6H]+, Rule of HR False"
+133.06494	8575894	"Theoretical m/z 133.064788, Mass diff 0 (1.14 ppm), SMILES C#CC1(O)(CCCC1(CC)), Annotation [C9H14O-5H]+, Rule of HR True"
+134.06827	1036285
+136.08842	1011606	"Theoretical m/z 136.088263, Mass diff 0 (1.15 ppm), SMILES C#CC1(O)(CCCC1(C)(C)), Annotation [C9H14O-2H]+, Rule of HR False"
+137.09622	607483	"Theoretical m/z 137.096088, Mass diff 0 (0.96 ppm), SMILES C#CC1(O)(CCCC1(C)(C)), Annotation [C9H14O-H]+, Rule of HR True"
+141.06998	2135182	"Theoretical m/z 141.069869, Mass diff 0 (0.79 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True"
+142.0779	542095
+143.08572	711572	"Theoretical m/z 143.085519, Mass diff 0 (1.4 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True"
+144.05713	4407134
+145.06491	10512822	"Theoretical m/z 145.064798, Mass diff 0 (0.77 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True"
+146.07269	4192040	"Theoretical m/z 146.072623, Mass diff 0 (0.46 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False"
+147.08052	1727038	"Theoretical m/z 147.080448, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True"
+152.06216	1268335
+153.06992	1288428	"Theoretical m/z 153.069877, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-8H]+, Rule of HR False"
+155.0605	2697742
+157.0649	8630677	"Theoretical m/z 157.064793, Mass diff 0 (0.68 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True"
+158.07272	4329591
+159.08054	7486106	"Theoretical m/z 159.080438, Mass diff 0 (0.64 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True"
+160.08832	14984176
+161.0917	2553324
+165.06998	1699558	"Theoretical m/z 165.06988, Mass diff 0 (0.61 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-9H]+, Rule of HR True"
+166.07333	500936
+167.0856	728070	"Theoretical m/z 167.08553, Mass diff 0 (0.42 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True"
+169.06488	1546703	"Theoretical m/z 169.064796, Mass diff 0 (0.5 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-8H]+, Rule of HR False"
+170.07272	1306596
+171.08052	4306012	"Theoretical m/z 171.080446, Mass diff 0 (0.43 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-6H]+, Rule of HR False"
+172.08827	4167449
+173.09619	2111384	"Theoretical m/z 173.096094, Mass diff 0 (0.56 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-3H]+, Rule of HR True"
+178.07776	535865	"Theoretical m/z 178.077705, Mass diff 0 (0.31 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-8H]+, Rule of HR False"
+179.08548	776081	"Theoretical m/z 179.08553, Mass diff 0 (0.28 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-7H]+, Rule of HR True"
+181.0649	1447858	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.07278	681280	"Theoretical m/z 182.072624, Mass diff 0 (0.86 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False"
+183.0805	2302296	"Theoretical m/z 183.080449, Mass diff 0 (0.28 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True"
+184.08841	1305660
+185.09619	3621199	"Theoretical m/z 185.096099, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True"
+186.10403	1593680
+194.07277	522593	"Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
+195.08058	1397507	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+196.08838	788522
+197.09621	2103396	"Theoretical m/z 197.096099, Mass diff 0 (0.56 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True"
+198.10405	1340195
+199.11185	2097232	"Theoretical m/z 199.111749, Mass diff 0 (0.51 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True"
+200.1197	1511539
+207.08064	1217334	"Theoretical m/z 207.08099, Mass diff 0 (0 ppm), Formula C15H11O"
+208.08846	1730656
+209.09631	1494972	"Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O"
+210.10423	1064882
+211.11195	3304900	"Theoretical m/z 211.111739, Mass diff 0 (1 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True"
+212.11989	1112349
+213.12752	48634956	"Theoretical m/z 213.127389, Mass diff 0 (0.61 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True"
+214.1308	7828743
+215.13434	792142
+221.09625	1056559	"Theoretical m/z 221.096089, Mass diff 0 (0.73 ppm), SMILES C#CCC(C)CC2CC=1C=CC(O)=CC=1CC2, Annotation [C16H20O-7H]+, Rule of HR True"
+222.10448	504607
+223.11191	575046	"Theoretical m/z 223.111745, Mass diff 0 (0.74 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C3CCCC3(C), Annotation [C16H22O-7H]+, Rule of HR True"
+224.11987	1037325
+225.12804	854599	"Theoretical m/z 225.127395, Mass diff 0.001 (2.87 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True"
+226.13541	1788593
+228.15106	2435418
+235.11198	1327423	"Theoretical m/z 235.111739, Mass diff 0 (1.02 ppm), SMILES C#CC1CCC(C1)C3CC=2C=CC(O)=CC=2CC3, Annotation [C17H20O-5H]+, Rule of HR True"
+236.12041	696731
+237.12802	606560
+239.1432	1505515	"Theoretical m/z 239.143045, Mass diff 0 (0.65 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True"
+249.12769	966565	"Theoretical m/z 249.127395, Mass diff 0 (1.19 ppm), SMILES C#CC1CCC(C1(C))C3CC=2C=CC(O)=CC=2CC3, Annotation [C18H22O-5H]+, Rule of HR True"
+250.13553	3811475
+251.13844	715389
+253.12248	1096238	"Theoretical m/z 253.122308, Mass diff 0 (0.68 ppm), SMILES C#CC1(O)(CCC(C1)C3CC=2C=CC(O)=CC=2CC3), Annotation [C17H20O2-3H]+, Rule of HR True"
+263.14322	1165916	"Theoretical m/z 263.14303, Mass diff 0 (0.72 ppm), SMILES C#CC4CCC3C4(CCC2C=1C=CC(O)=CC=1CCC23), Annotation [C19H22O-3H]+, Rule of HR True"
+268.14615	2026303
+270.16174	620687
+278.16684	658494
+281.15381	492552	"Theoretical m/z 281.153614, Mass diff 0 (0.7 ppm), SMILES C#CC3(O)(CCC2C4CCC=1C=C(O)C=CC=1C4(CCC23)), Annotation [C19H22O2-H]+, Rule of HR True"
+296.17728	11064023	"Theoretical m/z 296.177094, Mass diff 0 (0.63 ppm), SMILES C#CC3(O)(CCC2C4CCC=1C=C(O)C=CC=1C4(CCC23(C))), Annotation [C20H24O2]+, Rule of HR False"
+297.1806	2248035
+
+NAME: Bisphenol A
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2195.2
+PRECURSORMZ: 228.1147
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H16O2
+INCHIKEY: IISBACLAFKSPIT-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 29
+77.0387	1880098	"Theoretical m/z 77.038578, Mass diff 0 (1.59 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+89.03872	1227746	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05438	9032927	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+107.04931	2419231	"Theoretical m/z 107.049141, Mass diff 0 (1.58 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.0544	2366195	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04932	14996684	"Theoretical m/z 119.049142, Mass diff 0 (1.49 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
+120.05267	1513505
+128.06223	1283906	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+135.08061	1545468	"Theoretical m/z 135.080448, Mass diff 0 (1.2 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
+139.05441	1203706	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.07004	1432280	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.06221	2248303
+153.07001	1342392	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+157.06497	1037737	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
+165.07008	4076314	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07784	1013549	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+167.08569	2453811	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+169.06494	2727470	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
+177.06999	1145742	"Theoretical m/z 177.069869, Mass diff 0 (0.68 ppm), SMILES C1=CC=C(C=C1)C(C2=CC=CC=C2)C, Annotation [C14H14-5H]+, Rule of HR True"
+181.06497	1087908	"Theoretical m/z 181.064798, Mass diff 0 (0.95 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=CC=C2, Annotation [C13H12O-3H]+, Rule of HR True"
+183.08063	1188955	"Theoretical m/z 183.080448, Mass diff 0 (1 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=CC=C2, Annotation [C13H12O-H]+, Rule of HR True"
+195.08067	4052835	"Theoretical m/z 195.080438, Mass diff 0 (1.19 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=CC=C2)C, Annotation [C14H14O-3H]+, Rule of HR True"
+197.05992	3255444	"Theoretical m/z 197.059701, Mass diff 0 (1.11 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(O)C=C2, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06775	3135455	"Theoretical m/z 198.067526, Mass diff 0 (1.13 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(O)C=C2, Annotation [C13H12O2-2H]+, Rule of HR False"
+213.0912	90417720	"Theoretical m/z 213.091007, Mass diff 0 (0.91 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)C, Annotation [C14H14O2-H]+, Rule of HR True"
+214.09441	14115771
+215.09814	939247
+228.1147	7438710	"Theoretical m/z 228.114487, Mass diff 0 (0.93 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C)C, Annotation [C15H16O2]+, Rule of HR False"
+229.11807	1393385
+
+NAME: 4-tert-Octylphenol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1601.6
+PRECURSORMZ: 206.1664
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: ISAVYTVYFVQUDY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 13
+77.03854	12261367	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05421	5624870	"Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+91.05421	21404478	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+95.04912	16794878	"Theoretical m/z 95.049141, Mass diff 0 (-0.22 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+107.0491	109753656	"Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05241	6539952
+115.05418	3842612	"Theoretical m/z 115.054229, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
+119.04912	11775989	"Theoretical m/z 119.049142, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
+121.06477	3301394	"Theoretical m/z 121.064792, Mass diff 0 (0.18 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-H]+, Rule of HR True"
+133.06488	6097127	"Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
+134.07269	10438494	"Theoretical m/z 134.072623, Mass diff 0 (0.5 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
+135.08035	306380768	"Theoretical m/z 135.080448, Mass diff 0 (0.72 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
+136.08359	24557076
+
+NAME: Estrone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2701.2
+PRECURSORMZ: 270.1616
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H22O2
+INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N
+INCHI: 
+SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 88
+67.05427	683975	"Theoretical m/z 67.054229, Mass diff 0 (0.61 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
+77.03861	2302298	"Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04645	550167	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05428	2240844	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+81.06993	691513	"Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+89.03863	801725	"Theoretical m/z 89.038575, Mass diff 0 (0.61 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05431	4140004	"Theoretical m/z 91.054226, Mass diff 0 (0.93 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05764	476997
+93.06998	700835	"Theoretical m/z 93.069876, Mass diff 0 (1.12 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
+95.08559	611946	"Theoretical m/z 95.085525, Mass diff 0 (0.69 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
+97.06488	1130648	"Theoretical m/z 97.064789, Mass diff 0 (0.94 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+102.04644	463408	"Theoretical m/z 102.046398, Mass diff 0 (0.41 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
+103.05429	2125023	"Theoretical m/z 103.054223, Mass diff 0 (0.65 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+105.06998	2344289	"Theoretical m/z 105.069873, Mass diff 0 (1.01 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
+107.04919	2266236	"Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05428	7487014	"Theoretical m/z 115.054229, Mass diff 0 (0.44 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
+116.0621	2775394	"Theoretical m/z 116.062054, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
+117.06992	3495941	"Theoretical m/z 117.069879, Mass diff 0 (0.35 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+119.08557	768805	"Theoretical m/z 119.08553, Mass diff 0 (0.34 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True"
+120.05703	3422720	"Theoretical m/z 120.056967, Mass diff 0 (0.52 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False"
+121.06481	1207905	"Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-H]+, Rule of HR True"
+123.08048	753063	"Theoretical m/z 123.080442, Mass diff 0 (0.31 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O+H]+, Rule of HR True"
+127.05425	1264030	"Theoretical m/z 127.054229, Mass diff 0 (0.17 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True"
+128.0621	4185512	"Theoretical m/z 128.062054, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False"
+129.06992	2947506	"Theoretical m/z 129.069879, Mass diff 0 (0.32 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True"
+130.07774	629410
+131.04922	6492254	"Theoretical m/z 131.049148, Mass diff 0 (0.55 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
+132.05702	1542788	"Theoretical m/z 132.056963, Mass diff 0 (0.43 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-6H]+, Rule of HR False"
+133.06483	4761770	"Theoretical m/z 133.064788, Mass diff 0 (0.32 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-5H]+, Rule of HR True"
+134.06819	574526
+139.05426	529736	"Theoretical m/z 139.054224, Mass diff 0 (0.26 ppm), SMILES C=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16-9H]+, Rule of HR True"
+141.06992	2249328	"Theoretical m/z 141.069869, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True"
+142.07773	653306
+143.08557	821121	"Theoretical m/z 143.085519, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True"
+144.05704	5153879
+145.06482	9896741	"Theoretical m/z 145.064798, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True"
+146.07262	11536129	"Theoretical m/z 146.072623, Mass diff 0 (0.02 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False"
+147.08041	2568538	"Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True"
+152.06206	1439690
+153.06987	1510400	"Theoretical m/z 153.069877, Mass diff 0 (0.05 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-8H]+, Rule of HR False"
+154.07759	464133
+155.06041	2763812
+157.06482	11343033	"Theoretical m/z 157.064793, Mass diff 0 (0.17 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True"
+158.07263	6637496
+159.08041	6000005	"Theoretical m/z 159.080438, Mass diff 0 (0.18 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True"
+160.08821	4947925
+161.09163	738848
+165.06987	1859916	"Theoretical m/z 165.06988, Mass diff 0 (0.06 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-9H]+, Rule of HR True"
+166.07777	506829	"Theoretical m/z 166.077708, Mass diff 0 (0.37 ppm), SMILES C=1C=CC(=C(C=1)CCCC)CCC, Annotation [C13H19-9H]+, Rule of HR True"
+167.08551	948036	"Theoretical m/z 167.08553, Mass diff 0 (0.12 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True"
+169.06477	1696229	"Theoretical m/z 169.064796, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-8H]+, Rule of HR False"
+170.07263	5420782
+171.08037	4911812	"Theoretical m/z 171.080446, Mass diff 0 (0.45 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-6H]+, Rule of HR False"
+172.08821	11196996
+173.09161	2669757
+174.10396	632813
+178.0777	460839	"Theoretical m/z 178.077705, Mass diff 0 (0.03 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-8H]+, Rule of HR False"
+179.08537	615489	"Theoretical m/z 179.08553, Mass diff 0 (0.89 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-7H]+, Rule of HR True"
+181.06476	1392090	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.07272	546996	"Theoretical m/z 182.072624, Mass diff 0 (0.53 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False"
+183.08044	1812460	"Theoretical m/z 183.080449, Mass diff 0 (0.05 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True"
+184.08833	1245943
+185.09608	19620568	"Theoretical m/z 185.096099, Mass diff 0 (0.1 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True"
+186.10391	5483656
+187.10727	649983
+195.08043	1109540	"Theoretical m/z 195.080449, Mass diff 0 (0.1 ppm), SMILES O=CC(C)CC2CC=1C=CC=CC=1CC2, Annotation [C14H18O-7H]+, Rule of HR True"
+196.08838	459505
+197.0961	1364196	"Theoretical m/z 197.096099, Mass diff 0 (0.01 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True"
+198.10394	1063571
+199.11174	3626621	"Theoretical m/z 199.111749, Mass diff 0 (0.05 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True"
+200.11502	900291
+209.09615	989184	"Theoretical m/z 209.096099, Mass diff 0 (0.24 ppm), SMILES O=C1CCC(C1)C3CC=2C=CC=CC=2CC3, Annotation [C15H18O-5H]+, Rule of HR True"
+210.10406	660558
+211.11182	3365535	"Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True"
+212.11508	892147
+213.12743	7861306	"Theoretical m/z 213.127389, Mass diff 0 (0.19 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True"
+214.13536	2482040
+223.1118	630997	"Theoretical m/z 223.111739, Mass diff 0 (0.27 ppm), SMILES O=C1CCC(C1C)C3CC=2C=CC=CC=2CC3, Annotation [C16H20O-5H]+, Rule of HR True"
+226.13527	3092314
+227.10666	1245392	"Theoretical m/z 227.106653, Mass diff 0 (0.03 ppm), SMILES O=C1CCC(C1)C3CC=2C=CC(O)=CC=2CC3, Annotation [C15H18O2-3H]+, Rule of HR True"
+237.12744	2199444	"Theoretical m/z 237.127389, Mass diff 0 (0.21 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC=CC=2CCC34, Annotation [C17H20O-3H]+, Rule of HR True"
+241.12241	532615	"Theoretical m/z 241.122308, Mass diff 0 (0.42 ppm), SMILES O=CC3CCC2C=1C=CC(O)=CC=1CCC2C3(C), Annotation [C16H20O2-3H]+, Rule of HR True"
+242.13022	2025161
+255.13792	694335	"Theoretical m/z 255.137958, Mass diff 0 (0.15 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2-H]+, Rule of HR True"
+269.15387	549016	"Theoretical m/z 269.153619, Mass diff 0 (0.93 ppm), SMILES O=C2C(C)C(CCCC=1C=C(O)C=CC=1CCC)CC2, Annotation [C18H24O2-3H]+, Rule of HR True"
+270.16156	45830856	"Theoretical m/z 270.161439, Mass diff 0 (0.45 ppm), SMILES O=C2CCC3C4CCC=1C=C(O)C=CC=1C4(CCC23(C)), Annotation [C18H22O2]+, Rule of HR False"
+271.16489	8883971
+272.16809	849365
+
+NAME: 17-beta-Estradiol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2723
+PRECURSORMZ: 272.1771
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H24O2
+INCHIKEY: VOXZDWNPVJITMN-ZBRFXRBCSA-N
+INCHI: 
+SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 67
+71.08553	28874	"Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
+77.03857	55819	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05424	63883	"Theoretical m/z 79.054229, Mass diff 0 (0.14 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True"
+91.05425	126310	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+105.0699	87737	"Theoretical m/z 105.069873, Mass diff 0 (0.25 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
+107.04913	75790	"Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05422	197269	"Theoretical m/z 115.054229, Mass diff 0 (0.08 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
+116.06205	84489	"Theoretical m/z 116.06205, Mass diff 0 (0 ppm), SMILES C1CCC2CCCC2(C1), Annotation [C9H16-8H]+, Rule of HR False"
+117.06985	105415	"Theoretical m/z 117.069875, Mass diff 0 (0.21 ppm), SMILES C1CCC2CCCC2(C1), Annotation [C9H16-7H]+, Rule of HR True"
+119.08553	27591	"Theoretical m/z 119.08553, Mass diff 0 (0 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True"
+120.05697	43216	"Theoretical m/z 120.056967, Mass diff 0 (0.02 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False"
+127.05421	23989	"Theoretical m/z 127.054229, Mass diff 0 (0.15 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True"
+128.06201	102039	"Theoretical m/z 128.062054, Mass diff 0 (0.34 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False"
+129.06984	73989	"Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True"
+130.07761	14442
+131.04916	193737	"Theoretical m/z 131.049148, Mass diff 0 (0.09 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
+132.05693	61577	"Theoretical m/z 132.056973, Mass diff 0 (0.32 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False"
+133.06477	208280	"Theoretical m/z 133.064798, Mass diff 0 (0.21 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
+141.06984	65519	"Theoretical m/z 141.069869, Mass diff 0 (0.21 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True"
+142.07771	16097
+144.05695	162468
+145.06474	371110	"Theoretical m/z 145.064798, Mass diff 0 (0.4 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True"
+146.07256	306835	"Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False"
+147.08032	74653	"Theoretical m/z 147.080448, Mass diff 0 (0.87 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True"
+152.06197	36550
+153.06978	48850	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.06027	95127
+157.06473	293275	"Theoretical m/z 157.064793, Mass diff 0 (0.4 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True"
+158.07253	188640
+159.08034	262162	"Theoretical m/z 159.080438, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True"
+160.08814	78488
+166.07318	14745
+167.08542	21991	"Theoretical m/z 167.08553, Mass diff 0 (0.66 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True"
+169.06473	48623	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
+170.07251	65606
+171.08031	153728	"Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
+172.08812	92363
+173.09148	88919
+175.07524	46658	"Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
+181.06467	33803	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+183.08032	68826	"Theoretical m/z 183.080449, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True"
+184.08812	43161
+186.10374	229197
+187.10709	51054
+188.08302	123730
+189.08632	34245
+195.0804	14680	"Theoretical m/z 195.080439, Mass diff 0 (0.2 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CC(C)C, Annotation [C14H20O-9H]+, Rule of HR True"
+197.09596	67388	"Theoretical m/z 197.096099, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True"
+199.1116	60669	"Theoretical m/z 199.111749, Mass diff 0 (0.75 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True"
+201.09087	26028	"Theoretical m/z 201.091555, Mass diff 0 (0 ppm), Formula C13H13O2"
+209.0115	18221
+211.11166	81835	"Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True"
+212.11998	34647
+213.12729	620781	"Theoretical m/z 213.127389, Mass diff 0 (0.47 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True"
+214.13045	97876
+215.10651	45912	"Theoretical m/z 215.106658, Mass diff 0 (0.69 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CC(C)CO, Annotation [C14H20O2-5H]+, Rule of HR True"
+225.12732	19510	"Theoretical m/z 225.127395, Mass diff 0 (0.33 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True"
+226.13534	68204
+228.15085	19345
+239.14293	37294	"Theoretical m/z 239.143045, Mass diff 0 (0.48 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True"
+244.14577	51387
+253.15872	48593	"Theoretical m/z 253.15924, Mass diff 0 (0 ppm), Formula C18H21O"
+254.16688	65945
+270.16147	51935
+272.17706	1407329	"Theoretical m/z 272.177094, Mass diff 0 (0.13 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC4(C)(C(O)CCC34), Annotation [C18H24O2]+, Rule of HR False"
+273.18039	240543
+274.18369	24790
+
+NAME: Progesterone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2892.7
+PRECURSORMZ: 314.22427
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H30O2
+INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N
+INCHI: 
+SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 168
+67.0543	4706838	"Theoretical m/z 67.054229, Mass diff 0 (1.06 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
+69.03355	1920143	"Theoretical m/z 69.033493, Mass diff 0 (0.83 ppm), SMILES CC(=C)C#[O+], Annotation [C4H5O]+, Rule of HR True"
+71.04922	870797	"Theoretical m/z 71.049144, Mass diff 0 (1.06 ppm), SMILES O=C(C)CC, Annotation [C4H8O-H]+, Rule of HR True"
+77.03865	9082381	"Theoretical m/z 77.038579, Mass diff 0 (0.92 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True"
+78.0465	2276272	"Theoretical m/z 78.046404, Mass diff 0 (1.23 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False"
+79.05431	17480260	"Theoretical m/z 79.054229, Mass diff 0 (1.03 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True"
+80.05766	1872998
+81.06998	6834459	"Theoretical m/z 81.069878, Mass diff 0 (1.26 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07328	673585
+83.08559	1227651	"Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True"
+84.05705	967224	"Theoretical m/z 84.056969, Mass diff 0 (0.97 ppm), SMILES [H][O+]\C=C(/C)C=C, Annotation [C5H8O-H]+, Rule of HR True"
+85.06488	2154674	"Theoretical m/z 85.064792, Mass diff 0 (1.03 ppm), SMILES O=C(C)CCC, Annotation [C5H10O-H]+, Rule of HR True"
+89.03869	426212	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05434	30172472	"Theoretical m/z 91.054227, Mass diff 0 (1.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True"
+92.05768	3644166
+93.07001	12394172	"Theoretical m/z 93.069877, Mass diff 0 (1.43 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True"
+94.07784	2836142	"Theoretical m/z 94.077702, Mass diff 0 (1.47 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-4H]+, Rule of HR False"
+95.08564	9735490	"Theoretical m/z 95.085527, Mass diff 0 (1.19 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True"
+96.05705	4317624	"Theoretical m/z 96.056969, Mass diff 0 (0.84 ppm), SMILES O=C1C=CCCC1, Annotation [C6H8O]+, Rule of HR False"
+97.06493	2405049	"Theoretical m/z 97.064789, Mass diff 0 (1.45 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+99.0806	330719	"Theoretical m/z 99.080444, Mass diff 0 (1.57 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
+103.05436	2280108	"Theoretical m/z 103.054227, Mass diff 0 (1.29 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True"
+104.06211	972282	"Theoretical m/z 104.06205, Mass diff 0 (0.58 ppm), SMILES C=C(CC)C(C)CC, Annotation [C8H16-8H]+, Rule of HR False"
+105.07001	17867894	"Theoretical m/z 105.069875, Mass diff 0 (1.29 ppm), SMILES C=C(CC)C(C)CC, Annotation [C8H16-7H]+, Rule of HR True"
+106.07337	2970521
+107.08565	9712474	"Theoretical m/z 107.085525, Mass diff 0 (1.17 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-5H]+, Rule of HR True"
+108.09342	2278074	"Theoretical m/z 108.09335, Mass diff 0 (0.65 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-4H]+, Rule of HR False"
+109.06493	13632199	"Theoretical m/z 109.064792, Mass diff 0 (1.26 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-H]+, Rule of HR True"
+110.07274	1689873	"Theoretical m/z 110.072617, Mass diff 0 (1.11 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O]+, Rule of HR False"
+111.08051	1319528	"Theoretical m/z 111.080442, Mass diff 0 (0.61 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O+H]+, Rule of HR True"
+115.05434	5655394	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06215	1686210	"Theoretical m/z 116.06205, Mass diff 0 (0.87 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-8H]+, Rule of HR False"
+117.07	9334418	"Theoretical m/z 117.069875, Mass diff 0 (1.07 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True"
+118.07778	1789934
+119.08566	10475654	"Theoretical m/z 119.08553, Mass diff 0 (1.09 ppm), SMILES CCC1CCCCC1(C), Annotation [C9H18-7H]+, Rule of HR True"
+120.09345	3580969
+121.10129	8350776	"Theoretical m/z 121.10118, Mass diff 0 (0.91 ppm), SMILES CCC1CCCCC1(C), Annotation [C9H18-5H]+, Rule of HR True"
+122.07272	4354648	"Theoretical m/z 122.072615, Mass diff 0 (0.86 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-2H]+, Rule of HR False"
+122.10906	1032203
+123.08056	5443409	"Theoretical m/z 123.08044, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True"
+124.08839	30894080	"Theoretical m/z 124.088265, Mass diff 0 (1.01 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O]+, Rule of HR False"
+125.09177	4542248
+128.06215	4104763	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06999	6252674	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.0779	1872756
+131.08568	12466266	"Theoretical m/z 131.08553, Mass diff 0 (1.14 ppm), SMILES C=C1CCCC(C)C1(C)C, Annotation [C10H18-7H]+, Rule of HR True"
+132.09349	3601278	"Theoretical m/z 132.093355, Mass diff 0 (1.02 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-6H]+, Rule of HR False"
+133.10132	11588746	"Theoretical m/z 133.10118, Mass diff 0 (1.05 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True"
+134.1091	5955518	"Theoretical m/z 134.109005, Mass diff 0 (0.71 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-4H]+, Rule of HR False"
+135.11696	6720575	"Theoretical m/z 135.116821, Mass diff 0 (1.03 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+136.08841	3704024	"Theoretical m/z 136.088271, Mass diff 0 (1.02 ppm), SMILES O=C(C)C(CC)CCCC, Annotation [C9H17O-5H]+, Rule of HR True"
+137.09621	3830869	"Theoretical m/z 137.096094, Mass diff 0 (0.85 ppm), SMILES O=C(C)C1CCCC1(C)(C), Annotation [C9H16O-3H]+, Rule of HR True"
+138.104	986821
+141.06995	2812046	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07781	1842119
+143.08563	6137528	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.09344	2623429	"Theoretical m/z 144.093345, Mass diff 0 (0.66 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-8H]+, Rule of HR False"
+145.10129	10397736	"Theoretical m/z 145.10117, Mass diff 0 (0.82 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-7H]+, Rule of HR True"
+146.10906	3220469	"Theoretical m/z 146.108995, Mass diff 0 (0.44 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-6H]+, Rule of HR False"
+147.11691	14317601	"Theoretical m/z 147.11682, Mass diff 0 (0.61 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-5H]+, Rule of HR True"
+148.12021	3712501
+149.13255	5008493	"Theoretical m/z 149.13247, Mass diff 0 (0.53 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-3H]+, Rule of HR True"
+150.10403	888246
+152.06197	512629
+153.06999	863573	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07765	543832
+155.08556	4877182	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.09338	1462931
+157.10126	4909689	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+158.10907	1936286	"Theoretical m/z 158.109001, Mass diff 0 (0.44 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-8H]+, Rule of HR False"
+159.11691	8483583	"Theoretical m/z 159.116826, Mass diff 0 (0.53 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-7H]+, Rule of HR True"
+160.12025	2342230
+161.09619	3247856	"Theoretical m/z 161.096094, Mass diff 0 (0.6 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-3H]+, Rule of HR True"
+162.10397	1427393
+163.11175	2354286	"Theoretical m/z 163.111744, Mass diff 0 (0.04 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-H]+, Rule of HR True"
+165.06993	643148	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.08556	776990	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+168.09316	468822
+169.10124	3181799	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+170.10907	1264079
+171.1169	5111482	"Theoretical m/z 171.116826, Mass diff 0 (0.43 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True"
+172.12471	4345068
+173.13257	11346660	"Theoretical m/z 173.132476, Mass diff 0 (0.54 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-5H]+, Rule of HR True"
+174.10396	3766609
+175.11174	2557527	"Theoretical m/z 175.111749, Mass diff 0 (0.05 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-3H]+, Rule of HR True"
+176.11954	1153921	"Theoretical m/z 176.119572, Mass diff 0 (0.18 ppm), SMILES O=C(C)C(CCCCCC)C(C)C, Annotation [C12H23O-7H]+, Rule of HR True"
+177.12738	1241740	"Theoretical m/z 177.127389, Mass diff 0 (0.05 ppm), SMILES O=C(C)C1CCC2CCCCC12(C), Annotation [C12H20O-3H]+, Rule of HR True"
+178.1353	483037
+181.10121	812935	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
+182.10899	453155
+183.11693	3345987	"Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
+184.12474	1531015
+185.13254	5685228	"Theoretical m/z 185.132481, Mass diff 0 (0.32 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True"
+186.14041	2056560
+187.14819	9190062	"Theoretical m/z 187.148131, Mass diff 0 (0.31 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-5H]+, Rule of HR True"
+188.15154	2569452
+189.12743	1523168	"Theoretical m/z 189.127389, Mass diff 0 (0.22 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True"
+190.13528	5287614
+191.14308	21571112	"Theoretical m/z 191.143045, Mass diff 0 (0.18 ppm), SMILES O=C(C)C1CCC2C(C)CCCC12(C), Annotation [C13H22O-3H]+, Rule of HR True"
+192.14642	2898046
+193.10144	413053	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+195.11685	659974	"Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
+196.12494	464037
+197.13254	3113478	"Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
+198.14038	1261766
+199.14821	2891552	"Theoretical m/z 199.148122, Mass diff 0 (0.44 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-7H]+, Rule of HR True"
+200.15601	1487700
+201.1639	4265708	"Theoretical m/z 201.163772, Mass diff 0 (0.64 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-5H]+, Rule of HR True"
+202.17169	1631623
+203.14302	457063	"Theoretical m/z 203.143045, Mass diff 0 (0.12 ppm), SMILES O=CC=C1CCC2CC(C)CCC2(C1C), Annotation [C14H22O-3H]+, Rule of HR True"
+207.117	585761	"Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15"
+209.13261	892196	"Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17"
+210.14044	527375
+211.14825	11012962	"Theoretical m/z 211.148132, Mass diff 0 (0.56 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
+212.15155	2466447
+213.1639	3682189	"Theoretical m/z 213.163773, Mass diff 0 (0.6 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True"
+214.17177	1783062
+215.14323	2625698	"Theoretical m/z 215.143045, Mass diff 0 (0.86 ppm), SMILES O=C2C=C1CCC3CC(C)CCC3(C1CC2), Annotation [C15H22O-3H]+, Rule of HR True"
+216.1512	1318209
+221.13263	338782	"Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17"
+223.14827	1001033	"Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19"
+225.16391	4152523	"Theoretical m/z 225.164326, Mass diff 0 (0 ppm), Formula C17H21"
+226.1722	2069912
+227.17972	5423840	"Theoretical m/z 227.179427, Mass diff 0 (1.29 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C17H28-5H]+, Rule of HR True"
+228.18791	2914893
+229.15888	32360466	"Theoretical m/z 229.158685, Mass diff 0 (0.85 ppm), SMILES O=C3C=C2CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H24O-3H]+, Rule of HR True"
+230.16203	6384102
+231.1749	1289341	"Theoretical m/z 231.174335, Mass diff 0.001 (2.44 ppm), SMILES O=C3C=C2CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True"
+232.18314	332775
+237.16412	482606	"Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"
+238.172	1003913
+239.17972	4289875	"Theoretical m/z 239.179976, Mass diff 0 (0 ppm), Formula C18H23"
+240.18282	790788
+241.15898	818792	"Theoretical m/z 241.158696, Mass diff 0 (1.18 ppm), SMILES O=CC=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O-7H]+, Rule of HR True"
+243.17453	1942474	"Theoretical m/z 243.174346, Mass diff 0 (0.76 ppm), SMILES O=CC=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O-5H]+, Rule of HR True"
+244.18245	6361220
+245.18564	1031445
+249.16392	573775	"Theoretical m/z 249.164326, Mass diff 0 (0 ppm), Formula C19H21"
+251.17975	407893	"Theoretical m/z 251.179976, Mass diff 0 (0 ppm), Formula C19H23"
+252.18788	671025
+253.19528	4724411	"Theoretical m/z 253.195084, Mass diff 0 (0.78 ppm), SMILES CC12CCC3C(CC=C4C=CCCC34C)C1CC=[C+]2, Annotation [C19H25]+, Rule of HR True"
+254.20363	4511072
+255.20648	1121372
+256.18237	1013544
+257.19034	3573622	"Theoretical m/z 257.190002, Mass diff 0 (1.31 ppm), SMILES CC12CCC3C(CCC4C=[C+]CCC34)C1CCC2=O, Annotation [C18H25O]+, Rule of HR True"
+258.19263	594380
+263.17984	1236644	"Theoretical m/z 263.179976, Mass diff 0 (0 ppm), Formula C20H23"
+267.17474	902087	"Theoretical m/z 267.17489, Mass diff 0 (0 ppm), Formula C19H23O"
+269.19067	342232	"Theoretical m/z 269.190002, Mass diff 0.001 (2.48 ppm), SMILES O=CC1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C19H30O-5H]+, Rule of HR True"
+270.19833	656479
+271.20621	2697450	"Theoretical m/z 271.205646, Mass diff 0.001 (2.08 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H28O-H]+, Rule of HR True"
+272.21378	25275140
+273.21713	5337242
+274.22037	493519
+278.20316	723267
+281.19022	3078032	"Theoretical m/z 281.19054, Mass diff 0 (0 ppm), Formula C20H25O"
+282.19333	636564
+285.18503	445716	"Theoretical m/z 285.1849, Mass diff 0 (0.46 ppm), SMILES O=CC=C3CCC1C(CCC2(C)(C(C=O)CCC12))C3(C)C, Annotation [C19H28O2-3H]+, Rule of HR True"
+286.19318	505550
+296.21365	3914332
+297.21619	834583
+299.20071	17845166	"Theoretical m/z 299.20055, Mass diff 0 (0.54 ppm), SMILES O=CC2CCC3C4CCC1=CC(=O)CCC1(C)C4(CCC23(C)), Annotation [C20H28O2-H]+, Rule of HR True"
+300.20407	3927878
+301.20691	386280
+314.22427	14435122	"Theoretical m/z 314.22403, Mass diff 0 (0.76 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(C(=O)C)CCC12))C3(C)CC4, Annotation [C21H30O2]+, Rule of HR False"
+315.22732	3171411
+316.23056	354527
+447.34674	509682
+
+NAME: Testosterone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2733
+PRECURSORMZ: 288.20841
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H28O2
+INCHIKEY: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
+INCHI: 
+SMILES: CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 130
+67.05424	425856	"Theoretical m/z 67.054229, Mass diff 0 (0.17 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
+68.05758	32423
+69.06989	40720	"Theoretical m/z 69.069879, Mass diff 0 (0.16 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
+77.0386	701107	"Theoretical m/z 77.038579, Mass diff 0 (0.28 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True"
+78.04644	206546	"Theoretical m/z 78.046404, Mass diff 0 (0.46 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False"
+79.05425	1677740	"Theoretical m/z 79.054229, Mass diff 0 (0.27 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True"
+80.06205	212420	"Theoretical m/z 80.062054, Mass diff 0 (0.05 ppm), SMILES CC1CCCC1, Annotation [C6H12-4H]+, Rule of HR False"
+81.06992	591913	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07324	87864
+83.08553	132100	"Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True"
+91.05427	2712295	"Theoretical m/z 91.054227, Mass diff 0 (0.48 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True"
+92.05762	347222
+93.06994	1165998	"Theoretical m/z 93.069877, Mass diff 0 (0.68 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True"
+94.07777	348187	"Theoretical m/z 94.077704, Mass diff 0 (0.7 ppm), SMILES C(C)CCCCC, Annotation [C7H15-5H]+, Rule of HR True"
+95.08556	843191	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True"
+96.05698	438830	"Theoretical m/z 96.056965, Mass diff 0 (0.16 ppm), SMILES OC1CCCC1(C), Annotation [C6H12O-4H]+, Rule of HR False"
+97.10123	225039	"Theoretical m/z 97.101177, Mass diff 0 (0.55 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-H]+, Rule of HR True"
+103.05426	164013	"Theoretical m/z 103.054227, Mass diff 0 (0.32 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True"
+104.06209	107889	"Theoretical m/z 104.062052, Mass diff 0 (0.36 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-9H]+, Rule of HR True"
+105.06992	1641197	"Theoretical m/z 105.069875, Mass diff 0 (0.43 ppm), SMILES CC1CCCCC1(C), Annotation [C8H16-7H]+, Rule of HR True"
+106.07773	362834	"Theoretical m/z 106.077702, Mass diff 0 (0.26 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-7H]+, Rule of HR True"
+107.04917	231952	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+107.08556	791873	"Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-5H]+, Rule of HR True"
+108.09338	226494	"Theoretical m/z 108.093352, Mass diff 0 (0.26 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-5H]+, Rule of HR True"
+109.06484	1377189	"Theoretical m/z 109.064792, Mass diff 0 (0.44 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-H]+, Rule of HR True"
+110.07266	295897	"Theoretical m/z 110.072616, Mass diff 0 (0.4 ppm), SMILES OC(CC)CCCC, Annotation [C7H15O-5H]+, Rule of HR True"
+111.11686	89809	"Theoretical m/z 111.116825, Mass diff 0 (0.32 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-H]+, Rule of HR True"
+115.05426	293808	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06208	54416	"Theoretical m/z 116.06205, Mass diff 0 (0.26 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-8H]+, Rule of HR False"
+117.0699	705440	"Theoretical m/z 117.069875, Mass diff 0 (0.22 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True"
+118.07771	180876
+119.08557	1042378	"Theoretical m/z 119.08553, Mass diff 0 (0.34 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True"
+120.09339	283969
+121.10119	622111	"Theoretical m/z 121.10118, Mass diff 0 (0.08 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-5H]+, Rule of HR True"
+122.07263	346341	"Theoretical m/z 122.072621, Mass diff 0 (0.07 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-7H]+, Rule of HR True"
+123.08047	632087	"Theoretical m/z 123.08044, Mass diff 0 (0.24 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True"
+124.0883	3096347	"Theoretical m/z 124.088271, Mass diff 0 (0.23 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-5H]+, Rule of HR True"
+125.09164	287870
+128.06206	220792	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06988	580911	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07767	146160
+131.08559	960647	"Theoretical m/z 131.08553, Mass diff 0 (0.46 ppm), SMILES C=C1CCCC(CC)C1C, Annotation [C10H18-7H]+, Rule of HR True"
+132.09337	265447	"Theoretical m/z 132.093348, Mass diff 0 (0.17 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-9H]+, Rule of HR True"
+133.10121	554432	"Theoretical m/z 133.10118, Mass diff 0 (0.22 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True"
+134.10901	403802	"Theoretical m/z 134.108998, Mass diff 0 (0.09 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-7H]+, Rule of HR True"
+135.11685	343774	"Theoretical m/z 135.116821, Mass diff 0 (0.21 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+136.1247	198902
+137.0961	277512	"Theoretical m/z 137.096088, Mass diff 0 (0.09 ppm), SMILES O=C1C=C(CC)C(C)CC1, Annotation [C9H14O-H]+, Rule of HR True"
+138.1039	57211
+141.06987	131615	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07773	123164
+143.08554	501343	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.09331	66154	"Theoretical m/z 144.093345, Mass diff 0 (0.24 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-8H]+, Rule of HR False"
+145.10117	268116	"Theoretical m/z 145.10117, Mass diff 0 (0 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-7H]+, Rule of HR True"
+146.10899	254486	"Theoretical m/z 146.109004, Mass diff 0 (0.09 ppm), SMILES C(CCC)CCCC(C)CC, Annotation [C11H23-9H]+, Rule of HR True"
+147.0804	95276	"Theoretical m/z 147.080438, Mass diff 0 (0.26 ppm), SMILES O=C2C=C1CCCCC1CC2, Annotation [C10H14O-3H]+, Rule of HR True"
+147.11679	1285762	"Theoretical m/z 147.11682, Mass diff 0 (0.21 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-5H]+, Rule of HR True"
+148.12456	421900	"Theoretical m/z 148.124654, Mass diff 0 (0.63 ppm), SMILES C(CCC)CCCC(C)CC, Annotation [C11H23-7H]+, Rule of HR True"
+149.09608	321248	"Theoretical m/z 149.096099, Mass diff 0 (0.13 ppm), SMILES OC1CCC2C(C)CCCC12, Annotation [C10H18O-5H]+, Rule of HR True"
+150.10381	153636
+151.11175	129271	"Theoretical m/z 151.111749, Mass diff 0 (0.01 ppm), SMILES OC1CCC2CCCCC12(C), Annotation [C10H18O-3H]+, Rule of HR True"
+152.062	37808
+155.08546	103204	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.09323	64215
+158.07256	141873
+159.11679	250012	"Theoretical m/z 159.116826, Mass diff 0 (0.23 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-7H]+, Rule of HR True"
+160.08816	145963
+161.13245	257830	"Theoretical m/z 161.132476, Mass diff 0 (0.16 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-5H]+, Rule of HR True"
+162.10376	195492
+163.14809	122973	"Theoretical m/z 163.148126, Mass diff 0 (0.22 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-3H]+, Rule of HR True"
+164.11951	206339
+165.12733	237526	"Theoretical m/z 165.127389, Mass diff 0 (0.36 ppm), SMILES OC1CCC2C(C)CCCC12(C), Annotation [C11H20O-3H]+, Rule of HR True"
+169.10114	92813	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+171.11676	144863	"Theoretical m/z 171.116826, Mass diff 0 (0.38 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True"
+172.08818	132181
+173.1324	250167	"Theoretical m/z 173.132476, Mass diff 0 (0.44 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-5H]+, Rule of HR True"
+174.10378	253404
+175.11162	210353	"Theoretical m/z 175.111749, Mass diff 0 (0.74 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-3H]+, Rule of HR True"
+176.11943	88738	"Theoretical m/z 176.119574, Mass diff 0 (0.82 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-2H]+, Rule of HR False"
+177.1637	38439	"Theoretical m/z 177.163776, Mass diff 0 (0.43 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-H]+, Rule of HR True"
+183.11676	46215	"Theoretical m/z 183.116831, Mass diff 0 (0.39 ppm), SMILES C=C1CCC(CC1C)C2CCCC2(C), Annotation [C14H24-9H]+, Rule of HR True"
+185.13243	817797	"Theoretical m/z 185.132481, Mass diff 0 (0.28 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True"
+187.14806	422332	"Theoretical m/z 187.148122, Mass diff 0 (0.33 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-7H]+, Rule of HR True"
+188.1559	151252	"Theoretical m/z 188.155947, Mass diff 0 (0.25 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-6H]+, Rule of HR False"
+189.12735	68862	"Theoretical m/z 189.127389, Mass diff 0 (0.21 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True"
+189.16364	163919	"Theoretical m/z 189.163772, Mass diff 0 (0.7 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-5H]+, Rule of HR True"
+190.13504	97146
+195.11685	57370	"Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
+197.13249	50230	"Theoretical m/z 197.132481, Mass diff 0 (0.04 ppm), SMILES C=C3CCC2C(CCC1CCCC12)C3C, Annotation [C15H24-7H]+, Rule of HR True"
+199.14803	221936	"Theoretical m/z 199.148122, Mass diff 0 (0.46 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-7H]+, Rule of HR True"
+200.15579	108028
+201.16364	216321	"Theoretical m/z 201.163772, Mass diff 0 (0.65 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-5H]+, Rule of HR True"
+202.17162	208618
+203.14304	1200123	"Theoretical m/z 203.143035, Mass diff 0 (0.02 ppm), SMILES OC3CCC2C3(CCC1C(C)CCCC12), Annotation [C14H24O-5H]+, Rule of HR True"
+204.14627	283454
+206.16646	32118
+209.13243	45976	"Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17"
+211.14809	272618	"Theoretical m/z 211.148132, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
+212.15134	57168
+213.16373	355360	"Theoretical m/z 213.163773, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True"
+214.16698	92310
+215.143	60304	"Theoretical m/z 215.143035, Mass diff 0 (0.16 ppm), SMILES OC3CCC2C3(CCC1C(C(=C)CCC12)C), Annotation [C15H24O-5H]+, Rule of HR True"
+216.15102	55312
+217.15874	113508	"Theoretical m/z 217.158691, Mass diff 0 (0.23 ppm), SMILES OC3CCC2C3(CCC1C2(CCCC1(C)(C))), Annotation [C15H26O-5H]+, Rule of HR True"
+218.16704	51076
+226.17177	37673
+227.1797	204277	"Theoretical m/z 227.179433, Mass diff 0 (1.18 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)CC, Annotation [C17H30-7H]+, Rule of HR True"
+228.1873	842856
+229.1588	359919	"Theoretical m/z 229.158691, Mass diff 0 (0.48 ppm), SMILES OC3CCC2C3(CCC1C2(CCC(=C)C1(C)(C))), Annotation [C16H26O-5H]+, Rule of HR True"
+230.16186	41138
+231.17433	428563	"Theoretical m/z 231.174335, Mass diff 0 (0.02 ppm), SMILES O=C3C=C2CCC1C(C)CCCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True"
+232.17703	61957
+237.16373	184777	"Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"
+238.16693	38109
+241.15854	66162	"Theoretical m/z 241.158691, Mass diff 0 (0.62 ppm), SMILES O=C3C=C2CCC1C(CC)CCCC1C2(C)CC3, Annotation [C17H26O-5H]+, Rule of HR True"
+242.16649	51489
+245.19052	102650	"Theoretical m/z 245.189996, Mass diff 0.001 (2.14 ppm), SMILES OC1CCC2C3CCC(=C)C(C)(C)C3(CCC12(C)), Annotation [C17H28O-3H]+, Rule of HR True"
+246.19786	1126362
+247.2011	212107
+252.18724	143505
+255.17436	288345	"Theoretical m/z 255.174341, Mass diff 0 (0.08 ppm), SMILES O=C3C=C2CCC1C4CCCC4(CCC1C2(C)CC3), Annotation [C18H26O-3H]+, Rule of HR True"
+256.17764	54890
+259.16943	50245	"Theoretical m/z 259.169244, Mass diff 0 (0.72 ppm), SMILES O=C3C=C2CCC1C(C)C(CO)CCC1C2(C)CC3, Annotation [C17H26O2-3H]+, Rule of HR True"
+260.17758	70396
+270.19791	397018
+271.20062	89701
+273.18549	199263	"Theoretical m/z 273.184894, Mass diff 0.001 (2.18 ppm), SMILES O=C3C=C2CCC1C4CCC(O)C4(CCC1C2(C)CC3), Annotation [C18H26O2-H]+, Rule of HR True"
+274.18863	88305
+288.20841	1123316	"Theoretical m/z 288.208375, Mass diff 0 (0.12 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(O)CCC12))C3(C)CC4, Annotation [C19H28O2]+, Rule of HR False"
+289.21173	220898
+
+