ACCESSION: MSBNK-Eawag-EQ309054
RECORD_TITLE: Coumachlor; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3090
CH$NAME: Coumachlor
CH$NAME: Ratilan
CH$NAME: 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H15ClO4
CH$EXACT_MASS: 342.06589
CH$SMILES: CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O
CH$IUPAC: InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3
CH$LINK: CAS
81-82-3
CH$LINK: KEGG
C16805
CH$LINK: PUBCHEM
CID:54682651
CH$LINK: INCHIKEY
DEKWZWCFHUABHE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10443016
CH$LINK: COMPTOX
DTXSID8041797
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 341.0588
MS$FOCUSED_ION: PRECURSOR_M/Z 341.0586
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03yi-0940000000-c09504d67419041fd44b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.32
83.0139 C4H3O2- 1 83.0139 0.69
93.0346 C6H5O- 1 93.0346 0.23
117.0347 C8H5O- 1 117.0346 1.04
119.0503 C8H7O- 1 119.0502 0.27
133.0294 C8H5O2- 1 133.0295 -0.92
135.0007 C8H4Cl- 1 135.0007 -0.16
135.045 C8H7O2- 1 135.0452 -1.21
145.0296 C9H5O2- 1 145.0295 0.39
149.0165 C9H6Cl- 1 149.0164 0.86
161.0244 C9H5O3- 1 161.0244 0.14
164.0034 C9H5ClO- 1 164.0034 -0.25
167.0268 C9H8ClO- 1 167.0269 -0.76
179.027 C10H8ClO- 1 179.0269 0.64
185.0607 C12H9O2- 1 185.0608 -0.56
191.027 C11H8ClO- 1 191.0269 0.28
221.0378 C12H10ClO2- 1 221.0375 1.67
229.0424 C14H10ClO- 1 229.0426 -0.59
239.0272 C15H8ClO- 1 239.0269 1.23
240.0348 C15H9ClO- 1 240.0347 0.12
253.0425 C16H10ClO- 1 253.0426 -0.3
255.0219 C15H8ClO2- 1 255.0218 0.23
255.0587 C16H12ClO- 1 255.0582 1.7
257.0377 C15H10ClO2- 1 257.0375 1.01
283.0171 C16H8ClO3- 1 283.0167 1.36
284.0245 C16H9ClO3- 1 284.0246 -0.07
295.0535 C18H12ClO2- 1 295.0531 1.15
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
57.0346 3907584.9 126
83.0139 610650.2 19
93.0346 1324628.9 43
117.0347 25545351.1 829
119.0503 82168.8 2
133.0294 59056.6 1
135.0007 292559.5 9
135.045 202381.5 6
145.0296 56250.5 1
149.0165 81108.2 2
161.0244 30757405.4 999
164.0034 1069465.9 34
167.0268 447499.7 14
179.027 194334.2 6
185.0607 82792.2 2
191.027 366118.1 11
221.0378 63431.4 2
229.0424 853791.8 27
239.0272 255893.7 8
240.0348 804487.4 26
253.0425 80690.2 2
255.0219 535940.1 17
255.0587 220518.2 7
257.0377 914194.4 29
283.0171 60509.6 1
284.0245 24007306.3 779
295.0535 210013.5 6
//
