ACCESSION: MSBNK-Eawag-EQ309053
RECORD_TITLE: Coumachlor; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-01q9-0890000000-e8480921d14f65caf1f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.5
83.0139 C4H3O2- 1 83.0139 0.81
93.0345 C6H5O- 1 93.0346 -0.41
117.0347 C8H5O- 1 117.0346 0.95
119.0503 C8H7O- 1 119.0502 0.77
135.0453 C8H7O2- 1 135.0452 0.72
161.0244 C9H5O3- 1 161.0244 -0.11
164.0034 C9H5ClO- 1 164.0034 -0.07
167.0267 C9H8ClO- 1 167.0269 -1.17
185.0612 C12H9O2- 1 185.0608 2.25
191.0272 C11H8ClO- 1 191.0269 1.59
221.0376 C12H10ClO2- 1 221.0375 0.63
229.0423 C14H10ClO- 1 229.0426 -1.16
239.0277 C15H8ClO- 1 239.0269 3.28
240.0347 C15H9ClO- 1 240.0347 0
253.0426 C16H10ClO- 1 253.0426 0.02
255.0222 C15H8ClO2- 1 255.0218 1.57
255.0583 C16H12ClO- 1 255.0582 0.33
257.0375 C15H10ClO2- 1 257.0375 0
281.0372 C17H10ClO2- 1 281.0375 -1.14
282.0458 C17H11ClO2- 1 282.0453 1.61
284.0245 C16H9ClO3- 1 284.0246 -0.18
295.0526 C18H12ClO2- 1 295.0531 -1.77
323.0483 C19H12ClO3- 1 323.048 0.88
341.0585 C19H14ClO4- 1 341.0586 -0.41
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
57.0346 3375706.7 46
83.0139 648525.8 8
93.0345 848576.8 11
117.0347 14788532.8 202
119.0503 193992.1 2
135.0453 319704.6 4
161.0244 53964022.8 739
164.0034 967132.4 13
167.0267 914924.1 12
185.0612 118543.8 1
191.0272 449290.9 6
221.0376 294802.2 4
229.0423 761150.8 10
239.0277 202997.1 2
240.0347 864553.9 11
253.0426 104528 1
255.0222 561006.6 7
255.0583 243978.9 3
257.0375 2280062.4 31
281.0372 110084.7 1
282.0458 97533.2 1
284.0245 72925843.6 999
295.0526 324648.6 4
323.0483 323057.5 4
341.0585 1849042 25
//
