ACCESSION: MSBNK-BAFG-CSL23111015764
RECORD_TITLE: Quinmerac; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-03di-9200000000-533df6ae578af6731817
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  37.0071 1.4 59
  38.0155 1.1 46
  39.0231 2.8 118
  46.9678 0.9 38
  48.9836 1.3 55
  49.0072 0.7 29
  50.0152 2.3 97
  51.0234 1.5 63
  59.9996 1.3 55
  61.0072 9.8 414
  62.0154 20.2 855
  63.0231 21.9 927
  64.0186 2.6 110
  64.0301 1.3 55
  65.0383 1.9 80
  72.9842 4.7 198
  73.0073 1.7 71
  74.0152 8.3 351
  75.0115 0.5 21
  75.0231 2.4 101
  76.0189 0.6 25
  76.0311 0.5 21
  77.0387 0.4 16
  83.9991 0.7 29
  85.007 3.3 139
  86.0154 10.2 431
  87.0114 1.1 46
  87.0224 13.5 571
  88.0191 4.4 186
  88.0305 12.6 533
  89.038 2.6 110
  90.0335 0.9 38
  96.9837 1.8 76
  98.015 2.1 88
  98.9998 0.9 38
  99.0099 1.6 67
  99.0214 0.8 33
  100.0181 0.8 33
  110.0112 0.5 21
  111.0117 0.6 25
  112.0182 0.8 33
  113.0387 23.6 999
  114.0341 4.2 177
  114.0459 2.3 97
  115.0546 1.1 46
  122.9995 1 42
  138.0344 0.4 16
  140.0491 5.4 228
//