--- a/test-data/similarity/recetox_gc-ei_ms_20201028.msp	Wed Sep 21 15:28:55 2022 +0000
+++ b/test-data/similarity/recetox_gc-ei_ms_20201028.msp	Tue Oct 18 11:00:55 2022 +0000
@@ -1,57 +1,3 @@
-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
@@ -92,44 +38,6 @@
 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
@@ -212,46 +120,6 @@
 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
@@ -412,70 +280,6 @@
 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
@@ -562,133 +366,6 @@
 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
@@ -765,95 +442,6 @@
 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
@@ -897,135 +485,6 @@
 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
@@ -1069,75 +528,6 @@
 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
@@ -1274,251 +664,6 @@
 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
@@ -8582,3758 +7727,6 @@
 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
@@ -13047,9581 +8440,6 @@
 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
@@ -23213,928 +9031,6 @@
 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
@@ -24345,546 +9241,6 @@
 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
@@ -25190,796 +9546,6 @@
 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
@@ -26646,5341 +10212,3 @@
 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
-
-