ACCESSION: MSBNK-BAFG-CSL23111017717
RECORD_TITLE: 4,6-Dinitro-O-cresol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-006t-4900000000-589c804eb6d3d5ac8af3
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41.0031 0.5 32
  41.9988 1 64
  45.9935 15.5 999
  65.0393 0.9 58
  67.019 0.5 32
  93.0339 0.7 45
  109.0293 7 451
  121.0295 0.6 38
  122.0247 8.1 522
  123.0323 4.8 309
  134.0249 0.6 38
  137.0239 3.6 232
  138.0187 1.2 77
  150.0199 2.5 161
  151.0269 1.5 96
  167.0213 0.8 51
  180.0175 4.8 309
  197.0205 2.2 141
//