ACCESSION: MSBNK-Eawag-EQ309002
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 POSITIVE
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 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 343.0736
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0732
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$SPLASH: splash10-03dr-0960000000-99001093ecfc3ac0e0ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.028 C7H5O2+ 1 121.0284 -3.19
  125.0152 C7H6Cl+ 1 125.0153 -0.51
  163.039 C9H7O3+ 1 163.039 -0.06
  165.0103 C9H6ClO+ 1 165.0102 0.55
  181.0414 C10H10ClO+ 1 181.0415 -0.16
  189.0546 C11H9O3+ 1 189.0546 0.05
  191.034 C10H7O4+ 1 191.0339 0.34
  217.0418 C13H10ClO+ 1 217.0415 1.29
  249.0544 C16H9O3+ 1 249.0546 -1.05
  285.0313 C16H10ClO3+ 1 285.0313 0.11
  325.0625 C19H14ClO3+ 1 325.0626 -0.21
  343.0733 C19H16ClO4+ 1 343.0732 0.49
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  121.028 1868886.6 6
  125.0152 275579.4 1
  163.039 272266888 999
  165.0103 297380.3 1
  181.0414 34811042.9 127
  189.0546 5173775.2 18
  191.034 1055758.1 3
  217.0418 2124653 7
  249.0544 1652692.1 6
  285.0313 234934254.9 862
  325.0625 1880529.9 6
  343.0733 2133163.4 7
//