ACCESSION: MSBNK-Athens_Univ-AU255206
RECORD_TITLE: Quinmerac; LC-ESI-QTOF; MS2; CE: Ramp 18.8-28.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.8-28.2 eV
AC$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 4.894 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$FOCUSED_ION: BASE_PEAK 222.0317
MS$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$SPLASH: splash10-0uk9-0190000000-95a979d44a87e170366c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0492 C10H6N+ 1 140.0495 -1.91
  141.0569 C10H7N+ 1 141.0573 -3.01
  142.0595 C9[13]CH7N+ 1 142.0612 -11.69
  149.0151 C9H6Cl+ 1 149.0153 -1
  151.0117 C9H6[37]Cl+ 1 151.0129 -7.83
  176.0261 C10H7ClN+ 1 176.0262 -0.29
  177.0294 C9[13]CH7ClN+ 1 177.0301 -3.63
  178.0234 C10H7[37]ClN+ 1 178.0238 -1.8
  194.0365 C10H9ClNO+ 1 194.0367 -1.26
  196.0342 C10H9[37]ClNO+ 1 196.0343 -0.45
  204.0212 C11H7ClNO+ 1 204.0211 0.71
  205.0244 C10[13]CH7ClNO+ 1 205.025 -2.91
  206.0184 C11H7[37]ClNO+ 1 206.0187 -1.53
  207.0211 C11H8ClO2+ 1 207.0207 1.9
  222.0317 C11H9ClNO2+ 1 222.0316 0.4
  223.0349 C10[13]CH9ClNO2+ 1 223.0355 -2.75
  224.0291 C11H9[37]ClNO2+ 1 224.0292 -0.47
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  140.0492 13512 37
  141.0569 26948 74
  142.0595 2764 7
  149.0151 13240 36
  151.0117 4080 11
  176.0261 29768 81
  177.0294 2956 8
  178.0234 7380 20
  194.0365 20332 55
  196.0342 6688 18
  204.0212 362852 999
  205.0244 39344 108
  206.0184 102364 281
  207.0211 6284 17
  222.0317 154696 425
  223.0349 27460 75
  224.0291 64384 177
//