ACCESSION: MSBNK-Eawag-EQ312051
RECORD_TITLE: 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3120

CH$NAME: 4,6-dinitro-o-cresol
CH$NAME: DNOC
CH$NAME: 2-methyl-4,6-dinitro-phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆N₂O₅
CH$EXACT_MASS: 198.02767
CH$SMILES: [O-][N+](=O)c1cc([N+]([O-])=O)cc(c1O)C
CH$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: PUBCHEM CID:10800
CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10343
CH$LINK: COMPTOX DTXSID1022053

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 197.0207
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0204
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0002-0900000000-4f4880699ca6be99ce3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0193 C4H2N- 1 64.0193 0.27
  93.0347 C6H5O- 1 93.0346 0.77
  109.0296 C6H5O2- 1 109.0295 0.98
  123.0325 C6H5NO2- 1 123.0326 -0.95
  137.0244 C7H5O3- 1 137.0244 -0.2
  150.0194 C7H4NO3- 1 150.0197 -1.91
  151.0274 C7H5NO3- 1 151.0275 -0.54
  167.0224 C7H5NO4- 1 167.0224 -0.04
  180.0177 C7H4N2O4- 1 180.0177 0.08
  197.0206 C7H5N2O5- 1 197.0204 0.84
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  64.0193 161948.3 1
  93.0347 120058.1 1
  109.0296 904716 9
  123.0325 235374.9 2
  137.0244 3943655.7 42
  150.0194 217916 2
  151.0274 518805.7 5
  167.0224 4277048.5 46
  180.0177 3211075.8 34
  197.0206 92415313.3 999
//