MassBank Record: MSBNK-BAFG-CSL23111014318
ACCESSION: MSBNK-BAFG-CSL23111014318
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-00l2-1910000000-5863e65d22daaad366d2
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
44.979 1.8 33
46.9672 1.2 22
51.0224 1 18
62.9626 0.6 11
63.0218 0.6 11
64.978 3.2 59
65.0376 2.9 54
68.9783 2.9 54
68.9958 1.3 24
75.0222 1.3 24
77.0377 10.9 203
78.0463 1 18
78.9391 3.7 69
80.9726 3.3 61
89.0379 2.6 48
90.0453 1.5 28
90.9927 1.4 26
91.0534 26.2 490
96.9497 29.4 550
98.9984 0.6 11
101.0378 3.1 57
102.0455 13.5 252
103.0534 19.9 372
104.0615 2 37
105.0325 0.7 13
107.0476 0.9 16
108.0022 1 18
109.0095 1.2 22
113.0375 0.6 11
114.0451 2.2 41
114.9599 0.6 11
115.0536 39.2 733
117.0322 0.9 16
118.0398 1.2 22
119.0483 10.9 203
120.0564 3.2 59
121.0095 4.4 82
123.0258 1.4 26
125.014 4.6 86
129.0429 2.4 44
130.0406 2.1 39
131.0485 53.4 999
132.0561 10.6 198
133.0097 1.8 33
134.0177 7.7 144
135.0254 19.2 359
136.0066 0.8 14
136.0329 1.9 35
137.0145 6.2 115
138.022 2.4 44
141.0096 1.1 20
145.0103 1.7 31
146.0166 1.6 29
146.0356 0.8 14
147.0267 17.9 334
147.0419 23.1 432
148.0345 2.7 50
148.0508 11.7 218
149.0141 11.1 207
150.0228 4.8 89
151.9941 1.2 22
153.0097 2.6 48
154.0173 1.4 26
155.0251 4.1 76
159.0435 11.6 217
161.0051 0.6 11
162.0121 4.1 76
163.0205 29.7 555
164.0285 16.4 306
165.0095 12.3 230
166.0172 10.6 198
168.9864 2.7 50
171.0028 3.5 65
175.0389 2.3 43
177.0086 1.5 28
178.9701 0.8 14
179.9788 1.4 26
180.9859 1.2 22
181.0045 3.9 72
182.0121 16.5 308
191.0162 8.5 159
191.9937 0.8 14
192.0231 1.3 24
193.0042 3.6 67
194.0119 12.4 231
195.0186 0.8 14
196.9829 3.7 69
197.99 3.2 59
207.9731 1.3 24
209 2.5 46
210.0071 2.9 54
211.0161 8.6 160
224.9768 2.1 39
225.9851 24.4 456
226.9639 0.9 16
226.9931 16.8 314
242.9421 1.1 20
256.9761 8.6 160
270.9387 0.9 16
272.9702 0.6 11
288.9487 1.2 22
//