ACCESSION: MSBNK-Athens_Univ-AU113604
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1136
CH$NAME: Coumaphos
CH$NAME: 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16ClO5PS
CH$EXACT_MASS: 362.0144589
CH$SMILES: CCOP(=S)(OCC)Oc1ccc2c(c(c(=O)oc2c1)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$LINK: CHEBI
3903
CH$LINK: KEGG
C11025
CH$LINK: PUBCHEM
CID:2871
CH$LINK: INCHIKEY
BXNANOICGRISHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2768
CH$LINK: COMPTOX
DTXSID2020347
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 363.0219
MS$FOCUSED_ION: PRECURSOR_M/Z 363.0217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-004i-0090000000-c875939d86ddad0a8e08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0552 ClH16O2S+ 5 115.0554 -1.4
131.0484 C9H7O+ 5 131.0491 -5.39
132.0562 C9H8O+ 5 132.057 -6.05
147.0267 C9H7S+ 6 147.0263 2.79
150.0233 C9H7Cl+ 6 150.0231 1.5
163.0201 C9H7OS+ 6 163.0212 -6.69
164.0285 C9H8OS+ 6 164.029 -3.02
165.0101 C9H6ClO+ 5 165.0102 -0.5
166.0186 C9H7ClO+ 5 166.018 3.38
191.0189 C10H7O2S+ 7 191.0161 14.7
192.0217 C4H13ClO4S+ 7 192.0218 -0.21
194.0134 ClH16O5PS+ 9 194.0139 -2.46
196.0089 C3H14ClO3PS+ 9 196.0084 2.48
196.9828 C9H6ClOS+ 8 196.9822 2.82
208.9994 C9H6O4P+ 7 208.9998 -2.1
210.0069 C9H7O4P+ 7 210.0076 -3.51
211.0155 C9H8O4P+ 7 211.0155 0.13
212.0188 C8[13]CH8O4P+ 1 212.0194 -2.72
213.0128 C10H8[37]ClO3+ 1 213.0132 -1.91
224.9766 C9H6O3PS+ 9 224.977 -1.9
225.9857 C10H7ClO2S+ 10 225.985 3.12
226.9926 C9H8O3PS+ 9 226.9926 -0.19
227.9952 C6H10ClO5P+ 9 227.9949 1.41
228.9897 C9H6ClO5+ 8 228.9898 -0.45
229.9942 C9[13]CH8[37]ClO2S+ 1 229.9938 1.78
256.9774 C10H7ClO4P+ 4 256.9765 3.33
270.9396 C10H5ClO3PS+ 4 270.938 5.98
272.9362 C13H3ClOPS+ 3 272.9325 13.31
272.9714 C10H7ClO5P+ 6 272.9714 0.02
288.9493 C10H7ClO4PS+ 2 288.9486 2.41
289.9549 C10H8ClO4PS+ 4 289.9564 -5.32
290.9451 C10H7[37]ClO4PS+ 1 290.9462 -3.56
290.9838 C13H8O4PS+ 3 290.9875 -12.78
292.9826 C10H11ClO4PS+ 2 292.9799 9.41
306.9618 C10H9ClO5PS+ 2 306.9591 8.74
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
115.0552 448 9
131.0484 664 14
132.0562 588 12
147.0267 904 19
150.0233 600 12
163.0201 628 13
164.0285 816 17
165.0101 408 8
166.0186 316 6
191.0189 436 9
192.0217 328 7
194.0134 1680 36
196.0089 328 7
196.9828 336 7
208.9994 456 9
210.0069 904 19
211.0155 10328 221
212.0188 1064 22
213.0128 2060 44
224.9766 1340 28
225.9857 3276 70
226.9926 46500 999
227.9952 3280 70
228.9897 10388 223
229.9942 528 11
256.9774 324 6
270.9396 688 14
272.9362 360 7
272.9714 432 9
288.9493 5712 122
289.9549 816 17
290.9451 1576 33
290.9838 820 17
292.9826 356 7
306.9618 808 17
//
