ACCESSION: MSBNK-BAFG-CSL23111017709
RECORD_TITLE: 4,6-Dinitro-O-cresol; LC-ESI-QTOF; MS2; 30 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$NAME: 4,6-Dinitro-O-cresol
CH$COMPOUND_CLASS: Herbicide; Insecticide
CH$FORMULA: C₇H₆N₂O₅
CH$EXACT_MASS: 198.0277
CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]
CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
CH$LINK: CAS 534-52-1
CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10.837 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 197.0204
MS$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$SPLASH: splash10-0knj-1900000000-671b07a0be0d1f72df01
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.9989 1 48
  45.9935 10.1 489
  64.0196 0.5 24
  65.0397 1.2 58
  93.0339 0.8 38
  109.0296 15.2 737
  121.0296 1 48
  122.0251 11.5 557
  123.033 11.4 552
  134.0277 0.5 24
  137.0246 15.9 771
  138.0206 1.9 92
  150.0198 6.3 305
  151.0278 5.9 286
  167.0225 4.5 218
  180.018 20.6 999
  197.0205 12 581
//