ACCESSION: MSBNK-Eawag-EQ372005
RECORD_TITLE: Quinmerac; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3720

CH$NAME: Quinmerac
CH$NAME: 7-chloro-3-methyl-quinoline-8-carboxylic acid
CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₈ClNO₂
CH$EXACT_MASS: 221.02436
CH$SMILES: CC1=CN=C2C(=C1)C=CC(=C2C(=O)O)Cl
CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)
CH$LINK: CAS 90717-03-6
CH$LINK: CHEBI 82039
CH$LINK: KEGG C18891
CH$LINK: PUBCHEM CID:91749
CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82847
CH$LINK: COMPTOX DTXSID1042364

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 222.0312
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0f6x-0930000000-16d908d3759275489b54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -3.59
  90.0464 C7H6+ 1 90.0464 -0.13
  113.0385 C9H5+ 1 113.0386 -0.59
  114.0464 C9H6+ 1 114.0464 -0.01
  118.0413 C8H6O+ 2 118.0413 -0.31
  132.057 C9H8O+ 1 132.057 0.1
  140.0495 C10H6N+ 1 140.0495 -0.11
  141.0572 C10H7N+ 1 141.0573 -0.64
  149.0152 C9H6Cl+ 1 149.0153 -0.1
  150.0105 C8H5ClN+ 2 150.0105 0.18
  158.06 C10H8NO+ 1 158.06 -0.25
  168.0556 C10H6N3+ 1 168.0556 -0.38
  174.0105 C10H5ClN+ 1 174.0105 0.04
  175.0182 C10H6ClN+ 1 175.0183 -0.9
  176.0261 C10H7ClN+ 1 176.0262 -0.08
  194.0367 C10H9ClNO+ 1 194.0367 0.11
  204.0211 C11H7ClNO+ 1 204.0211 0.11
  222.0317 C11H9ClNO2+ 1 222.0316 0.08
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.0227 41081.1 1
  90.0464 103949.3 4
  113.0385 124805.9 5
  114.0464 194147.4 8
  118.0413 50780.4 2
  132.057 87079.4 3
  140.0495 10459172 462
  141.0572 22581748 999
  149.0152 13638367 603
  150.0105 118802.3 5
  158.06 264677.6 11
  168.0556 97306.9 4
  174.0105 57572.8 2
  175.0182 118243.2 5
  176.0261 12596712 557
  194.0367 5623326.5 248
  204.0211 22177996 981
  222.0317 2004166.2 88
//