ACCESSION: MSBNK-BAFG-CSL23111015760
RECORD_TITLE: Quinmerac; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-03di-9000000000-f3f0761d10cc2724b3df
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  35.9999 0.6 31
  37.0073 2.1 111
  38.0155 1.6 84
  39.0234 2.5 132
  46.968 1.6 84
  48.9843 1 52
  49.0074 1.2 63
  50.0148 3 158
  51.0227 1.4 74
  52.0196 0.5 26
  59.9997 2.2 116
  61.0076 13.8 729
  62.0152 18.9 999
  63.0228 13.3 703
  64.0179 2.3 121
  64.0312 0.5 26
  65.0377 0.5 26
  72.9841 2.5 132
  73.0073 2.8 148
  74.0153 7.8 412
  75.0108 1.2 63
  75.0231 1.7 89
  76.0191 0.4 21
  83.9997 1.2 63
  85.0073 6.8 359
  86.0023 0.6 31
  86.0155 10.2 539
  87.0114 0.9 47
  87.0227 7.1 375
  88.0175 2.5 132
  88.0306 2.6 137
  89.0397 1 52
  97.0087 0.6 31
  98.0152 2.1 111
  99.0103 2.8 148
  100.0186 0.6 31
  111.01 0.8 42
  113.0382 5 264
  114.0343 1 52
  140.0508 0.5 26
//