MassBank Record: MSBNK-BAFG-CSL23111014320
ACCESSION: MSBNK-BAFG-CSL23111014320
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 120 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$NAME: Coumaphos
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C14H16ClO5PS
CH$EXACT_MASS: 362.0145
CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C
CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
CH$LINK: CAS
56-72-4
CH$LINK: INCHIKEY
BXNANOICGRISHX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 14.049 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 363.0218
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: splash10-0v03-9400000000-4a7368e4aaca4eb8acb6
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
37.0067 1 35
38.0146 0.4 14
39.0224 3 107
41.0385 0.5 17
43.0168 1 35
44.9788 1.7 60
46.9673 7.4 264
49.0064 1 35
50.0146 5.6 199
51.0223 11.3 403
52.0296 0.9 32
53.0007 0.7 24
53.038 0.6 21
55.0169 0.9 32
61.0065 0.9 32
62.0141 1.9 67
62.9623 1.9 67
63.0222 7 249
64.0303 1.3 46
64.9779 9.2 328
65.0105 0.6 21
65.0377 16.4 585
68.9783 5 178
68.996 1.5 53
70.9937 0.9 32
72.983 1.3 46
74.0142 4.1 146
75.0218 8.8 313
76.03 5.3 189
77.0378 28 999
78.0452 1.6 57
78.939 7.7 274
79.0537 0.6 21
80.9726 1.5 53
81.9866 0.7 24
86.0146 0.5 17
87.022 1 35
88.0304 1.3 46
89.0376 11.2 399
90.0453 3.5 124
91.0535 26.2 934
92.9782 1.1 39
94.0404 0.5 17
94.994 0.8 28
96.9497 7.9 281
98.9987 0.8 28
101.0375 3.1 110
102.0455 17.4 620
103.0531 10.1 360
105.0329 1 35
105.0429 0.9 32
107.0027 0.4 14
108.0016 1.4 49
109.0109 0.7 24
110.9983 0.7 24
113.0371 2.1 74
114.046 1.7 60
115.0538 8.5 303
118.0406 1.5 53
119.0483 4.1 146
120.0565 0.5 17
121.0094 3.1 110
122.9989 0.4 14
125.0135 0.9 32
129.0329 0.6 21
129.0443 1.2 42
130.0396 1.7 60
131.0479 8.2 292
133.0099 0.8 28
134.0174 4.8 171
135.0255 1.9 67
136.0065 0.4 14
145.0103 1.9 67
147.0261 0.9 32
147.0428 7.8 278
149.0125 1.2 42
154.9706 0.4 14
163.0202 2.8 99
165.0101 2.6 92
181.0028 0.4 14
//