ACCESSION: MSBNK-Eawag-EQ309055
RECORD_TITLE: Coumachlor; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014i-1900000000-934384c1237adf217514
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.32
  83.0139 C4H3O2- 1 83.0139 0.09
  93.0346 C6H5O- 1 93.0346 0.02
  117.0347 C8H5O- 1 117.0346 0.95
  119.0501 C8H7O- 1 119.0502 -1.16
  133.0297 C8H5O2- 1 133.0295 1.48
  135.0009 C8H4Cl- 1 135.0007 1.62
  135.0453 C8H7O2- 1 135.0452 1.31
  145.0295 C9H5O2- 1 145.0295 -0.02
  149.0166 C9H6Cl- 1 149.0164 1.74
  161.0244 C9H5O3- 1 161.0244 0.08
  164.0033 C9H5ClO- 1 164.0034 -0.68
  179.0272 C10H8ClO- 1 179.0269 1.64
  185.0607 C12H9O2- 1 185.0608 -0.4
  229.0424 C14H10ClO- 1 229.0426 -0.73
  239.0269 C15H8ClO- 1 239.0269 -0.19
  240.0346 C15H9ClO- 1 240.0347 -0.42
  253.0421 C16H10ClO- 1 253.0426 -1.88
  255.0218 C15H8ClO2- 1 255.0218 -0.12
  257.0373 C15H10ClO2- 1 257.0375 -0.59
  283.0168 C16H8ClO3- 1 283.0167 0.3
  284.0247 C16H9ClO3- 1 284.0246 0.42
  295.0537 C18H12ClO2- 1 295.0531 1.76
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0346 3969129.3 127
  83.0139 419886.5 13
  93.0346 1180363 37
  117.0347 31181679.5 999
  119.0501 97319 3
  133.0297 47990.7 1
  135.0009 659418.9 21
  135.0453 83048.8 2
  145.0295 64966.2 2
  149.0166 94217.1 3
  161.0244 9203415.8 294
  164.0033 435816.9 13
  179.0272 136920.9 4
  185.0607 80583.2 2
  229.0424 406069.6 13
  239.0269 86371.5 2
  240.0346 234447.7 7
  253.0421 75643.4 2
  255.0218 107739.7 3
  257.0373 76062.2 2
  283.0168 59011.1 1
  284.0247 1649496.4 52
  295.0537 60015.9 1
//