ACCESSION: MSBNK-Eawag-EQ309052
RECORD_TITLE: Coumachlor; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-03ec-0975000000-0c77335d08b79b45510f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -1.02
  83.0138 C4H3O2- 1 83.0139 -0.52
  93.0345 C6H5O- 1 93.0346 -0.63
  117.0347 C8H5O- 1 117.0346 0.61
  161.0244 C9H5O3- 1 161.0244 -0.11
  164.0036 C9H5ClO- 1 164.0034 0.79
  167.0269 C9H8ClO- 1 167.0269 -0.34
  191.0272 C11H8ClO- 1 191.0269 1.22
  221.0375 C12H10ClO2- 1 221.0375 0.13
  255.022 C15H8ClO2- 1 255.0218 0.78
  255.0582 C16H12ClO- 1 255.0582 -0.18
  257.0376 C15H10ClO2- 1 257.0375 0.54
  281.0376 C17H10ClO2- 1 281.0375 0.39
  282.0453 C17H11ClO2- 1 282.0453 -0.02
  284.0245 C16H9ClO3- 1 284.0246 -0.07
  295.0531 C18H12ClO2- 1 295.0531 -0.17
  297.069 C18H14ClO2- 1 297.0688 0.6
  323.0481 C19H12ClO3- 1 323.048 0.26
  341.0585 C19H14ClO4- 1 341.0586 -0.26
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0345 1302774.7 13
  83.0138 424874.9 4
  93.0345 112115 1
  117.0347 2874024.8 29
  161.0244 98268677.3 999
  164.0036 117189.8 1
  167.0269 1273502 12
  191.0272 316092.4 3
  221.0375 265165.5 2
  255.022 108988 1
  255.0582 403783.4 4
  257.0376 3132791.8 31
  281.0376 112760.6 1
  282.0453 205254.4 2
  284.0245 79736622.2 810
  295.0531 122382.1 1
  297.069 535256.3 5
  323.0481 858689.5 8
  341.0585 60199838.5 611
//