ACCESSION: MSBNK-Eawag-EQ309003
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 POSITIVE
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 12.4 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$SPLASH: splash10-03dr-0980000000-0fd4a5d7fdb694a6cd3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.72
  68.9971 C3HO2+ 1 68.9971 -0.52
  77.0386 C6H5+ 1 77.0386 -0.35
  91.0542 C7H7+ 1 91.0542 0.15
  95.0491 C6H7O+ 1 95.0491 0.09
  119.0491 C8H7O+ 1 119.0491 -0.26
  121.0284 C7H5O2+ 1 121.0284 -0.13
  125.0153 C7H6Cl+ 1 125.0153 0.61
  128.0621 C10H8+ 1 128.0621 0.22
  139.039 C7H7O3+ 1 139.039 0.07
  145.0649 C10H9O+ 1 145.0648 0.68
  153.0697 C12H9+ 1 153.0699 -0.96
  154.0776 C12H10+ 1 154.0777 -0.79
  155.0604 C10H7N2+ 1 155.0604 0.16
  163.0389 C9H7O3+ 1 163.039 -0.19
  165.0101 C9H6ClO+ 1 165.0102 -0.3
  173.023 C10H5O3+ 1 173.0233 -1.68
  175.0394 C10H7O3+ 1 175.039 2.68
  178.0772 C14H10+ 1 178.0777 -3.04
  181.0415 C10H10ClO+ 1 181.0415 0.17
  181.0641 C13H9O+ 1 181.0648 -3.82
  182.0728 C13H10O+ 1 182.0726 0.73
  189.0464 C12H10Cl+ 1 189.0466 -0.66
  189.0548 C11H9O3+ 1 189.0546 0.74
  191.0339 C10H7O4+ 1 191.0339 0.23
  194.0725 C14H10O+ 1 194.0726 -0.44
  201.0466 C13H10Cl+ 1 201.0466 0.23
  205.0416 C12H10ClO+ 1 205.0415 0.64
  205.0652 C15H9O+ 1 205.0648 2.19
  209.0004 C10H6ClO3+ 1 209 1.73
  213.0466 C14H10Cl+ 1 213.0466 0.26
  217.0416 C13H10ClO+ 1 217.0415 0.7
  221.0597 C15H9O2+ 1 221.0597 0.02
  222.0675 C15H10O2+ 1 222.0675 -0.05
  229.0411 C14H10ClO+ 1 229.0415 -1.61
  239.0258 C15H8ClO+ 1 239.0258 -0.04
  249.0548 C16H9O3+ 1 249.0546 0.56
  250.0625 C16H10O3+ 1 250.0624 0.1
  257.0364 C15H10ClO2+ 1 257.0364 0.02
  267.0206 C16H8ClO2+ 1 267.0207 -0.65
  285.0314 C16H10ClO3+ 1 285.0313 0.25
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  65.0385 329893 1
  68.9971 853485.8 4
  77.0386 923655.2 4
  91.0542 915694.2 4
  95.0491 3182990.9 15
  119.0491 561783.1 2
  121.0284 15702434.9 78
  125.0153 1031558 5
  128.0621 951957.2 4
  139.039 516863.9 2
  145.0649 909534.4 4
  153.0697 2134157.4 10
  154.0776 287324.6 1
  155.0604 301311.3 1
  163.0389 199689829 999
  165.0101 6307454.7 31
  173.023 211049.9 1
  175.0394 367714.6 1
  178.0772 1009838.5 5
  181.0415 21689357.2 108
  181.0641 1117351.4 5
  182.0728 3123012.8 15
  189.0464 6636443.7 33
  189.0548 5206455.3 26
  191.0339 18341741.6 91
  194.0725 773893.8 3
  201.0466 686534.3 3
  205.0416 316387.4 1
  205.0652 225203.5 1
  209.0004 1106925.7 5
  213.0466 297259.4 1
  217.0416 34852438.5 174
  221.0597 629801.5 3
  222.0675 231393.4 1
  229.0411 526312.8 2
  239.0258 861904.4 4
  249.0548 26253553.7 131
  250.0625 2427847.5 12
  257.0364 6909630.9 34
  267.0206 1366252.3 6
  285.0314 198655414.9 993
//