MassBank Record: MSBNK-BAFG-CSL23111014326
ACCESSION: MSBNK-BAFG-CSL23111014326
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0v0v-7900000000-e7d9a4148c30d4d5e2f7
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
39.0227 1.6 38
43.0167 0.9 21
44.9786 2 47
46.9674 4.2 99
49.0061 0.7 16
50.0144 2.4 57
51.0222 6.2 147
55.0163 0.6 14
62.0141 1 23
62.9621 1.3 30
63.0221 3.2 76
64.0298 0.7 16
64.9779 9.3 221
65.0379 12.2 290
68.9785 4.3 102
68.9961 1.7 40
70.9944 0.5 11
72.9829 0.8 19
74.0147 1.5 35
75.0222 6 142
76.0299 4 95
77.038 28.1 668
78.0459 1.8 42
78.9392 10.1 240
79.0532 0.8 19
80.9727 2.3 54
81.0323 0.5 11
87.0226 0.7 16
88.0296 1 23
89.0379 9.6 228
90.0452 5.1 121
91.0535 42 999
92.0607 0.8 19
92.9783 0.7 16
94.0396 0.7 16
94.9957 0.7 16
96.9496 14.4 342
97.009 0.6 14
98.9989 1.9 45
101.0383 4.7 111
102.0457 25.4 604
103.0536 21.3 506
104.0612 0.7 16
105.0334 1.2 28
105.0436 1.2 28
107.0487 0.5 11
108.002 2.2 52
109.0094 0.6 14
109.0169 0.6 14
110.9977 0.9 21
113.038 2.7 64
114.0452 3.5 83
115.0534 17.6 418
118.0403 2 47
118.9961 0.5 11
119.0479 8.4 199
120.0028 0.5 11
120.0564 2.8 66
121.0092 5.3 126
125.0142 2.1 49
129.0321 0.6 14
129.0437 2.6 61
130.0401 1.4 33
131.0486 24.2 575
132.0557 1.4 33
133.0095 1.3 30
134.0175 10.6 252
135.0254 8.6 204
136.0072 0.9 21
136.0331 0.7 16
137.014 2.7 64
138.0218 0.9 21
145.0094 2.5 59
146.0168 0.6 14
146.038 0.4 9
147.0263 2.8 66
147.0432 18.6 442
148.008 0.4 9
148.051 1.7 40
149.0145 4 95
153.0086 0.5 11
154.017 0.5 11
154.9714 0.9 21
155.0275 0.6 14
159.0449 0.9 21
159.0557 0.8 19
161.0061 1 23
162.0129 1 23
163.0205 10.6 252
164.0274 1.3 30
165.0097 6.8 161
166.0186 0.7 16
167.9766 0.5 11
178.97 0.4 9
180.986 0.5 11
181.0049 1.5 35
182.0114 3.6 85
193.0051 0.5 11
196.9829 0.7 16
225.9817 0.6 14
//