ACCESSION: MSBNK-Athens_Univ-AU255203
RECORD_TITLE: Quinmerac; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.853 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$SPLASH: splash10-0udi-0690000000-85c6ea84db6fc882e7e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0483 C10H6N+ 1 140.0495 -8.47
  141.0561 C10H7N+ 1 141.0573 -8.56
  142.0593 C9[13]CH7N+ 1 142.0612 -13.53
  149.0139 C9H6Cl+ 1 149.0153 -9.38
  150.0171 C8[13]CH6Cl+ 1 150.0192 -13.69
  151.0109 C9H6[37]Cl+ 1 151.0129 -12.89
  176.025 C10H7ClN+ 1 176.0262 -6.46
  177.0278 C9[13]CH7ClN+ 1 177.0301 -12.73
  178.0217 C10H7[37]ClN+ 1 178.0238 -11.68
  194.0357 C10H9ClNO+ 1 194.0367 -5.05
  195.0388 C9[13]CH9ClNO+ 1 195.0406 -9.19
  196.033 C10H9[37]ClNO+ 1 196.0343 -6.54
  204.0203 C11H7ClNO+ 1 204.0211 -3.74
  205.0231 C10[13]CH7ClNO+ 1 205.025 -9.06
  206.0172 C11H7[37]ClNO+ 1 206.0187 -7.09
  207.0211 C11H8ClO2+ 1 207.0207 2
  222.0307 C11H9ClNO2+ 1 222.0316 -4.06
  223.0332 C10[13]CH9ClNO2+ 1 223.0355 -10.37
  224.0278 C11H9[37]ClNO2+ 1 224.0292 -6.47
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  140.0483 77324 149
  141.0561 118272 229
  142.0593 13092 25
  149.0139 75664 146
  150.0171 7172 13
  151.0109 19228 37
  176.025 118816 230
  177.0278 11508 22
  178.0217 31404 60
  194.0357 44288 85
  195.0388 5456 10
  196.033 12676 24
  204.0203 515292 999
  205.0231 54404 105
  206.0172 125272 242
  207.0211 9308 18
  222.0307 64116 124
  223.0332 6900 13
  224.0278 18352 35
//