ACCESSION: MSBNK-BAFG-CSL23111015757
RECORD_TITLE: Quinmerac; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Quinmerac
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₁H₈ClNO₂
CH$EXACT_MASS: 221.0244
CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl
CH$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: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.013 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03dr-9000000000-f79a8070bb0163553883
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  36 0.9 49
  37.0073 2.6 144
  38.0155 1.8 99
  39.023 3.2 177
  46.968 1.7 94
  48.9841 1 55
  49.0073 1.6 88
  50.0151 2.7 149
  51.0233 1.6 88
  52.0187 0.5 27
  59.9997 2.3 127
  61.0073 16.1 893
  62.0151 18 999
  63.023 11.3 627
  64.0182 1.5 83
  65.0387 0.4 22
  72.9839 1.9 105
  73.0068 3 166
  74.0154 7.1 394
  75.0109 0.9 49
  75.0229 1.3 72
  76.0187 0.6 33
  83.9996 1.4 77
  85.0072 7.2 399
  86.0148 10.5 582
  87.0109 1.4 77
  87.0226 5.2 288
  88.0178 1.7 94
  88.0308 1.3 72
  89.039 0.6 33
  97.0072 1.3 72
  98.0154 2.6 144
  99.0101 2.1 116
  110.0019 0.5 27
  110.0158 0.4 22
  113.0381 1.9 105
  114.0338 0.6 33
//