MassBank Record: MSBNK-BAFG-CSL23111018884
ACCESSION: MSBNK-BAFG-CSL23111018884
RECORD_TITLE: Parathion-methyl; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Parathion-methyl
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C8H10NO5PS
CH$EXACT_MASS: 263.0017
CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3
CH$LINK: CAS
298-00-0
CH$LINK: INCHIKEY
RLBIQVVOMOPOHC-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.495 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 264.009
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0fmi-5900000000-dacb0fdf60f552a8e10c
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
44.9787 1.4 55
46.9677 0.6 23
46.9939 4.7 186
62.0171 1.4 55
62.9458 0.4 15
63.0217 1.1 43
64.0282 1.5 59
65.0381 0.6 23
69.9857 0.4 15
75.0212 8.6 340
76.0292 0.7 27
78.993 16.2 642
91.0544 0.5 19
92.024 7.8 309
93.0091 0.9 35
93.0332 0.8 31
96.0012 2.8 111
107.9996 1.1 43
109.0028 9.1 360
110.0203 0.7 27
122.023 1.3 51
123.0289 1.7 67
123.9972 1.8 71
124.9801 25.2 999
125.0085 0.5 19
125.9682 0.5 19
126.9747 0.5 19
127.0146 1.1 43
137.9849 0.4 15
139.0174 1.5 59
141.9652 0.6 23
142.9958 1 39
150.0282 3.9 154
152.9558 0.8 31
153.9623 9.4 372
154.9696 11.9 471
155.9776 1.4 55
156.9858 0.6 23
170.9626 1.4 55
184.981 2.9 114
185.9885 4.6 182
199.9564 4.3 170
214.976 1.3 51
214.9852 0.6 23
218.0187 0.8 31
231.9813 2.4 95
//