ACCESSION: MSBNK-Athens_Univ-AU255204
RECORD_TITLE: Quinmerac; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.912 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$FOCUSED_ION: BASE_PEAK 222.0309
MS$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$SPLASH: splash10-0006-0910000000-85cc1e1e0494756ebf6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0377 C9H5+ 1 113.0386 -7.36
  114.0457 C9H6+ 1 114.0464 -6.23
  140.0485 C10H6N+ 1 140.0495 -6.93
  141.0561 C10H7N+ 1 141.0573 -8.41
  142.0593 C9[13]CH7N+ 1 142.0612 -13.7
  149.0141 C9H6Cl+ 1 149.0153 -7.79
  150.0171 C8[13]CH6Cl+ 1 150.0192 -13.89
  151.011 C9H6[37]Cl+ 1 151.0129 -12.03
  152.0143 C10H2NO+ 1 152.0131 8.04
  174.0097 C10H5ClN+ 1 174.0105 -4.54
  175.0164 C10H6ClN+ 1 175.0183 -11.06
  176.025 C10H7ClN+ 1 176.0262 -6.62
  177.0274 C9[13]CH7ClN+ 1 177.0301 -15.09
  178.0217 C10H7[37]ClN+ 1 178.0238 -11.48
  194.0357 C10H9ClNO+ 1 194.0367 -5.38
  195.0392 C9[13]CH9ClNO+ 1 195.0406 -7.28
  196.0322 C10H9[37]ClNO+ 1 196.0343 -10.64
  204.0203 C11H7ClNO+ 1 204.0211 -3.62
  205.023 C10[13]CH7ClNO+ 1 205.025 -9.6
  206.0168 C11H7[37]ClNO+ 1 206.0187 -8.84
  207.0199 C11H8ClO2+ 1 207.0207 -4.01
  222.0307 C11H9ClNO2+ 1 222.0316 -4.12
  224.0281 C11H9[37]ClNO2+ 1 224.0292 -5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  113.0377 4364 16
  114.0457 8224 31
  140.0485 195792 756
  141.0561 258644 999
  142.0593 25824 99
  149.0141 170516 658
  150.0171 15084 58
  151.011 46860 180
  152.0143 2728 10
  174.0097 1552 5
  175.0164 3176 12
  176.025 62504 241
  177.0274 5976 23
  178.0217 17476 67
  194.0357 16808 64
  195.0392 2052 7
  196.0322 5880 22
  204.0203 57364 221
  205.023 7448 28
  206.0168 18632 71
  207.0199 1596 6
  222.0307 9560 36
  224.0281 3476 13
//