ACCESSION: MSBNK-Athens_Univ-AU255205
RECORD_TITLE: Quinmerac; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2552

CH$NAME: Quinmerac
CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₈ClNO₂
CH$EXACT_MASS: 221.0243562
CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2
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$LINK: CHEBI 84199
CH$LINK: KEGG C18891
CH$LINK: PUBCHEM CID:91749
CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82847
CH$LINK: COMPTOX DTXSID1042364

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.907 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 222.031
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0900000000-6bba4acea81e429be917
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0379 C9H5+ 1 113.0386 -6.25
  114.0456 C9H6+ 1 114.0464 -6.89
  115.0497 C8[13]CH6+ 1 115.0503 -5.27
  122.9984 C7H4Cl+ 1 122.9996 -9.76
  140.0484 C10H6N+ 1 140.0495 -7.43
  141.0559 C10H7N+ 1 141.0573 -9.99
  142.0594 C9[13]CH7N+ 1 142.0612 -12.38
  149.0141 C9H6Cl+ 1 149.0153 -8
  150.0163 C8[13]CH6Cl+ 1 150.0192 -19.04
  151.011 C9H6[37]Cl+ 1 151.0129 -11.95
  152.0134 C10H2NO+ 1 152.0131 2.14
  161.0011 C9H4ClN+ 1 161.0027 -9.82
  174.0099 C10H5ClN+ 1 174.0105 -3.55
  175.0165 C10H6ClN+ 1 175.0183 -10.69
  176.0248 C10H7ClN+ 1 176.0262 -7.82
  177.0281 C9[13]CH7ClN+ 1 177.0301 -10.79
  178.0216 C10H7[37]ClN+ 1 178.0238 -12.25
  194.036 C10H9ClNO+ 1 194.0367 -3.85
  204.0201 C11H7ClNO+ 1 204.0211 -4.88
  206.0164 C11H7ClO2+ 1 206.0129 16.78
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  113.0379 11244 42
  114.0456 22616 86
  115.0497 3004 11
  122.9984 3788 14
  140.0484 262056 999
  141.0559 168268 641
  142.0594 19536 74
  149.0141 133576 509
  150.0163 12496 47
  151.011 40220 153
  152.0134 2252 8
  161.0011 2512 9
  174.0099 1944 7
  175.0165 3404 12
  176.0248 8972 34
  177.0281 1436 5
  178.0216 3472 13
  194.036 1804 6
  204.0201 4200 16
  206.0164 2276 8
//