ACCESSION: MSBNK-Athens_Univ-AU255202
RECORD_TITLE: Quinmerac; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.891 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$FOCUSED_ION: BASE_PEAK 222.0312
MS$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$SPLASH: splash10-0udi-0090000000-7a60bcdf6c2bfb8a4e72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0485 C10H6N+ 1 140.0495 -7.02
  141.0561 C10H7N+ 1 141.0573 -8.64
  149.0142 C9H6Cl+ 1 149.0153 -6.81
  176.0257 C10H7ClN+ 1 176.0262 -2.62
  194.0359 C10H9ClNO+ 1 194.0367 -4.12
  204.0207 C11H7ClNO+ 1 204.0211 -1.93
  205.0237 C10[13]CH7ClNO+ 1 205.025 -6.08
  206.0177 C11H7[37]ClNO+ 1 206.0187 -4.47
  207.0206 C11H8ClO2+ 1 207.0207 -0.82
  222.0313 C11H9ClNO2+ 1 222.0316 -1.59
  223.0348 C10[13]CH9ClNO2+ 1 223.0355 -3.28
  224.0281 C11H9[37]ClNO2+ 1 224.0292 -4.91
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  140.0485 5712 7
  141.0561 10348 13
  149.0142 5116 6
  176.0257 10980 13
  194.0359 6448 8
  204.0207 794000 999
  205.0237 75672 95
  206.0177 170504 214
  207.0206 11760 14
  222.0313 90188 113
  223.0348 11568 14
  224.0281 27696 34
//