ACCESSION: MSBNK-BAFG-CSL23111015761
RECORD_TITLE: Quinmerac; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-03di-6900000000-e89881e8a7a93b2b0900
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  37.0076 0.8 11
  38.0148 0.7 10
  39.023 2.3 34
  46.9675 0.7 10
  48.984 1.3 19
  50.0148 1.3 19
  51.0228 1.4 20
  61.0073 4.2 62
  62.015 10.7 160
  63.0231 17.6 263
  64.0181 2.2 32
  64.0311 0.8 11
  65.0385 2.6 38
  72.984 4.9 73
  74.0151 5.4 80
  75.0233 2.7 40
  76.0304 1.9 28
  77.0372 0.9 13
  85.0072 1.2 17
  86.0152 5.9 88
  87.0231 13.4 200
  88.0304 34.6 518
  89.0381 5.3 79
  90.0337 2.9 43
  96.9836 2.1 31
  98.0153 1.2 17
  98.9994 2.3 34
  99.0219 1.5 22
  102.0457 1.7 25
  107.9761 0.7 10
  112.0184 1 14
  113.0387 66.7 999
  114.0457 48.5 726
  115.0412 1.1 16
  115.0536 2.5 37
  123.0005 5 74
  123.9948 0.8 11
  138.0348 0.8 11
  139.0425 1.5 22
  140.0497 44.8 670
  141.0573 2.9 43
  149.016 5.1 76
//