ACCESSION: MSBNK-Eawag-EQ372006
RECORD_TITLE: Quinmerac; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0006-0900000000-969b5c68387b950eb15d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -2.01
  87.0228 C7H3+ 1 87.0229 -1.57
  88.0306 C7H4+ 1 88.0308 -1.27
  89.0386 C7H5+ 1 89.0386 0.04
  90.0464 C7H6+ 1 90.0464 0.32
  92.0257 C6H4O+ 1 92.0257 0.26
  102.0464 C8H6+ 1 102.0464 -0.51
  113.0385 C9H5+ 1 113.0386 -0.59
  114.0464 C9H6+ 1 114.0464 0.07
  116.0495 C8H6N+ 1 116.0495 -0.05
  117.0335 C8H5O+ 2 117.0335 -0.27
  118.0413 C8H6O+ 2 118.0413 -0.48
  122.9994 C7H4Cl+ 1 122.9996 -1.74
  131.0491 C9H7O+ 1 131.0491 -0.09
  132.057 C9H8O+ 1 132.057 0.33
  139.0414 C10H5N+ 1 139.0417 -1.59
  140.0495 C10H6N+ 1 140.0495 0.1
  141.0572 C10H7N+ 1 141.0573 -0.43
  149.0153 C9H6Cl+ 1 149.0153 0.11
  150.0105 C8H5ClN+ 2 150.0105 0.18
  158.0599 C10H8NO+ 1 158.06 -0.57
  161.0025 C9H4ClN+ 1 161.0027 -1.04
  168.0556 C10H6N3+ 1 168.0556 0.1
  174.0106 C10H5ClN+ 1 174.0105 0.84
  175.0183 C10H6ClN+ 1 175.0183 -0.33
  176.0262 C10H7ClN+ 1 176.0262 0.21
  194.0368 C10H9ClNO+ 1 194.0367 0.22
  204.0212 C11H7ClNO+ 1 204.0211 0.45
  222.0317 C11H9ClNO2+ 1 222.0316 0.17
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  63.0228 48713.5 1
  87.0228 33205.8 1
  88.0306 41283.5 1
  89.0386 140502.1 4
  90.0464 723439 23
  92.0257 44196.3 1
  102.0464 163750 5
  113.0385 692558.2 22
  114.0464 1496385.2 49
  116.0495 41411.6 1
  117.0335 54792.1 1
  118.0413 236878.2 7
  122.9994 72250.7 2
  131.0491 41814.4 1
  132.057 829511.4 27
  139.0414 37465.5 1
  140.0495 15903268 520
  141.0572 30504376 999
  149.0153 18969298 621
  150.0105 403436.8 13
  158.0599 181244.3 5
  161.0025 68071.3 2
  168.0556 61995.7 2
  174.0106 167926 5
  175.0183 274929.6 9
  176.0262 5383159.5 176
  194.0368 1970181.6 64
  204.0212 4284996 140
  222.0317 439353.2 14
//