--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test3.msp	Thu May 15 16:42:56 2025 +0000
@@ -0,0 +1,308 @@
+NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C8H6Cl2O3
+charge: -1
+ionization_mode: negative
+precursor_mz: 218.962123412
+retention_time: 484.2
+Num Peaks: 5
+218.962123019909 0.522497733874767
+219.965477859909 0.0452095481852623
+220.959172909909 0.334354410483747
+221.962527749909 0.028930291658151
+222.956222799909 0.053489644338213
+
+NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C9H15N3O1
+charge: -1
+ionization_mode: negative
+precursor_mz: 180.1142361
+retention_time: 451.8
+Num Peaks: 2
+180.114235677909 0.894221400895406
+181.117590517909 0.0870449013506799
+
+NAME: 3,5,6-Trichloro-2-pyridinol (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C5H2Cl3N1O1
+charge: -1
+ionization_mode: negative
+precursor_mz: 195.912920724
+retention_time: 499.2
+Num Peaks: 5
+195.912920371909 0.409514855421874
+196.916275211909 0.0221460070404026
+197.909970261909 0.393082369143066
+198.913325101909 0.0212573605065744
+199.907020151909 0.125769754857813
+
+NAME: 3-phenoxybenzoic acid (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C13H10O3
+charge: -1
+ionization_mode: negative
+precursor_mz: 213.05571818
+retention_time: 517.8
+Num Peaks: 2
+213.055717727909 0.862272901176545
+214.059072567909 0.121239422373049
+
+NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C13H9F1O3
+charge: -1
+ionization_mode: negative
+precursor_mz: 231.046296368
+retention_time: 532.2
+Num Peaks: 2
+231.046295895909 0.862372073965051
+232.049650735909 0.121253366510198
+
+NAME: 4-nitrophenol (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C6H5N1O3
+charge: -1
+ionization_mode: negative
+precursor_mz: 138.01966702
+retention_time: 165
+Num Peaks: 2
+138.019666577909 0.926861177685563
+139.023021417909 0.0601480719775732
+
+NAME: 6-Chloronicotinic acid (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C6H4Cl1N1O2
+charge: -1
+ionization_mode: negative
+precursor_mz: 155.985780048
+retention_time: 172.2
+Num Peaks: 3
+155.985779635909 0.70398146431364
+156.989134475909 0.0456844334468166
+157.982829525909 0.22524433335484
+
+NAME: Acetochlor mercapturate (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C19H28N2O5S1
+charge: -1
+ionization_mode: negative
+precursor_mz: 395.164616996
+retention_time: 607.2
+Num Peaks: 2
+395.164616293909 0.757026298222216
+396.167971133909 0.155568024288463
+
+NAME: Alachlor mercapturate (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C19H28N2O5S1
+charge: -1
+ionization_mode: negative
+precursor_mz: 395.164616996
+retention_time: 607.2
+Num Peaks: 2
+395.164616293909 0.757026298222216
+396.167971133909 0.155568024288463
+
+NAME: Bentazone (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C10H12N2O3S1
+charge: -1
+ionization_mode: negative
+precursor_mz: 239.049587244
+retention_time: 747.6
+Num Peaks: 2
+239.049586541909 0.839597762562577
+240.052941381909 0.0908086127506274
+
+NAME: Diethylthiophosphate (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C4H11O3P1S1
+charge: -1
+ionization_mode: negative
+precursor_mz: 169.009375842
+retention_time: 177
+Num Peaks: 1
+169.009374979909 0.902236924603131
+
+NAME: Fenhexamid (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C14H17Cl2N1O2
+charge: -1
+ionization_mode: negative
+precursor_mz: 300.056358144
+retention_time: 689.4
+Num Peaks: 5
+300.056357761909 0.488625306023648
+301.059712601909 0.0739877396566688
+302.053407651909 0.31267891811017
+303.056762491909 0.047345903096031
+304.050457541909 0.0500220233301908
+
+NAME: Fenvalerate free acid (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C11H13Cl1O2
+charge: -1
+ionization_mode: negative
+precursor_mz: 211.053131336
+retention_time: 585
+Num Peaks: 3
+211.053130913909 0.668860370672033
+212.056485753909 0.0795763323846136
+213.050180803909 0.21400706685705
+
+NAME: Fipronil (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C12H4Cl2F6N4O1S1
+charge: -1
+ionization_mode: negative
+precursor_mz: 434.931430428
+retention_time: 750
+Num Peaks: 5
+434.931429685909 0.470925930271005
+435.934784525909 0.0611208828937603
+436.928479575909 0.301352812823896
+437.931834415909 0.0391122017250462
+438.925529465909 0.0482100856840762
+
+NAME: Fipronil sulfone (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C12H4Cl2F6N4O2S1
+charge: -1
+ionization_mode: negative
+precursor_mz: 450.926345048
+retention_time: 771
+Num Peaks: 5
+450.926344305909 0.469781580260447
+451.929699145909 0.0609723591483285
+452.923394195909 0.300620525488734
+453.926749035909 0.0390171590748543
+454.920444085909 0.0480929351758639
+
+NAME: Hydroxy-tebuconazole (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C16H22Cl1N3O2
+charge: -1
+ionization_mode: negative
+precursor_mz: 322.132778624
+retention_time: 696.6
+Num Peaks: 4
+322.132778231909 0.626289083545843
+323.136133071909 0.108380360965378
+324.129828121909 0.200386053130296
+325.133182961909 0.0346771376689646
+
+NAME: Fluopyram (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C16H11Cl1F6N2O1
+charge: -1
+ionization_mode: negative
+precursor_mz: 395.039133972
+retention_time: 725.4
+Num Peaks: 4
+395.039133449909 0.630905904516993
+396.042488289909 0.10917930946458
+397.036183339909 0.201863240832787
+398.039538179909 0.0349327674422047
+
+NAME: Mecoprop (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C10H11Cl1O3
+charge: -1
+ionization_mode: negative
+precursor_mz: 213.032395892
+retention_time: 544.8
+Num Peaks: 3
+213.032395469909 0.674606823518754
+214.035750309909 0.0729636410760201
+215.029445359909 0.215845689045599
+
+NAME: p-Toluenesulfonamide (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C7H9N1O2S1
+charge: -1
+ionization_mode: negative
+precursor_mz: 170.028123528
+retention_time: 362.4
+Num Peaks: 2
+170.028122815909 0.872725009190018
+171.031477655909 0.0660740960157004
+
+NAME: Triclosan (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C12H7Cl3O2
+charge: -1
+ionization_mode: negative
+precursor_mz: 286.943886504
+retention_time: 811.8
+Num Peaks: 5
+286.943886141909 0.380052056320174
+287.947240981909 0.049326477339038
+288.940936031909 0.364801815411867
+289.944290871909 0.0473471677942825
+290.937985921909 0.116721172196194
+
+NAME: Triclosan glucuronide (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C18H15Cl3O8
+charge: -1
+ionization_mode: negative
+precursor_mz: 462.97597448
+retention_time: 665.4
+Num Peaks: 6
+462.975974117909 0.350809905638863
+463.979328957909 0.0682967631922016
+464.973024007909 0.336733056204569
+465.976378847909 0.0655562383756191
+466.970073897909 0.107740354836309
+467.973428737909 0.0209752272732973
+
+NAME: Triclosan sulfate (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C12H7Cl3O5S1
+charge: -1
+ionization_mode: negative
+precursor_mz: 366.900701364
+retention_time: 695.4
+Num Peaks: 5
+366.900700731909 0.35838606486982
+367.904055571909 0.0465144756184018
+368.897750621909 0.34400520904611
+369.901105461909 0.0446480024679274
+370.894800511909 0.110067136579695
+
+NAME: acetamiprid-N-desmethyl (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C9H9N4Cl1
+charge: -1
+ionization_mode: negative
+precursor_mz: 207.044297968
+retention_time: 402.6
+Num Peaks: 3
+207.044297585909 0.677107477201592
+208.047652425909 0.0659106944855082
+209.041347475909 0.216645792599876
+