ACCESSION: MSBNK-BAFG-CSL23111015763
RECORD_TITLE: Quinmerac; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-03di-9500000000-a9bbec42a06a43ea64aa
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  37.0072 1.3 32
  38.0149 1 25
  39.0235 3.3 83
  46.9684 0.8 20
  48.9838 1.4 35
  50.0155 1.6 40
  51.0226 1.8 45
  52.0185 0.5 12
  60 1.1 27
  61.007 7.8 197
  62.0152 15.3 386
  63.0231 22 556
  64.018 2.7 68
  64.0309 0.9 22
  65.039 2.4 60
  72.9838 5.1 128
  73.0076 1.3 32
  74.0149 6.6 166
  75.0232 2.5 63
  76.0197 0.5 12
  76.031 0.9 22
  77.0388 0.5 12
  85.0069 2.5 63
  86.0148 7.5 189
  87.0229 16.3 412
  88.0308 22.7 574
  89.0382 3.9 98
  90.0336 2 50
  96.9842 2.1 53
  98.0155 2.2 55
  98.9998 1.3 32
  99.0108 1.3 32
  99.0223 1 25
  100.0181 1.5 37
  102.0467 0.8 20
  107.9767 0.5 12
  111.0114 0.4 10
  112.0176 0.5 12
  113.0386 39.5 999
  114.0344 4.8 121
  114.0458 13.3 336
  115.0408 0.5 12
  115.0541 1.2 30
  122.9993 1.8 45
  138.034 0.7 17
  140.05 16.6 419
  141.0573 0.4 10
  149.0158 1.3 32
//