ACCESSION: MSBNK-Eawag-EQ312053
RECORD_TITLE: 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-000b-0900000000-a0fb397cc5552abca038
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0241 C5H3- 1 63.024 0.89
  64.0193 C4H2N- 1 64.0193 0.58
  65.0146 C3HN2- 1 65.0145 0.9
  65.0397 C5H5- 1 65.0397 0.1
  65.9986 C3NO- 1 65.9985 0.95
  66.0349 C4H4N- 1 66.0349 0.26
  67.019 C4H3O- 1 67.0189 0.62
  68.9982 C3HO2- 1 68.9982 -0.48
  78.035 C5H4N- 1 78.0349 0.61
  81.0347 C5H5O- 1 81.0346 1.13
  88.0192 C6H2N- 1 88.0193 -0.26
  93.0346 C6H5O- 1 93.0346 0.45
  95.0136 C5H3O2- 1 95.0139 -2.14
  109.0296 C6H5O2- 1 109.0295 0.71
  110.0247 C5H4NO2- 1 110.0248 -0.02
  120.0218 C7H4O2- 1 120.0217 0.68
  121.0295 C7H5O2- 1 121.0295 0.22
  122.0249 C6H4NO2- 1 122.0248 0.8
  123.0327 C6H5NO2- 1 123.0326 0.67
  134.0248 C7H4NO2- 1 134.0248 0.21
  137.0244 C7H5O3- 1 137.0244 0.09
  138.0196 C6H4NO3- 1 138.0197 -0.26
  139.0274 C6H5NO3- 1 139.0275 -0.87
  150.0197 C7H4NO3- 1 150.0197 0.09
  151.0275 C7H5NO3- 1 151.0275 0.06
  166.0147 C7H4NO4- 1 166.0146 0.53
  167.0224 C7H5NO4- 1 167.0224 0.02
  180.0177 C7H4N2O4- 1 180.0177 0.25
  197.0204 C7H5N2O5- 1 197.0204 0.13
  212.0074 C7H4N2O6- 1 212.0075 -0.49
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  63.0241 47084.1 1
  64.0193 442284.5 13
  65.0146 179334.3 5
  65.0397 778645.5 24
  65.9986 144091.5 4
  66.0349 64782.5 2
  67.019 62628 1
  68.9982 40866.1 1
  78.035 51864.3 1
  81.0347 184072.9 5
  88.0192 279547.8 8
  93.0346 713284.6 22
  95.0136 37365.1 1
  109.0296 6978648.4 218
  110.0247 348082.1 10
  120.0218 49542.9 1
  121.0295 399731.7 12
  122.0249 446213 13
  123.0327 2044683.4 63
  134.0248 35440.3 1
  137.0244 16176299.4 506
  138.0196 1072047.4 33
  139.0274 67436 2
  140.0353 1620145.733 50
  150.0197 2158296.4 67
  151.0275 2637050.5 82
  166.0147 719310.4 22
  167.0224 8652543 270
  180.0177 15241165.6 476
  197.0204 31924376.3 999
  212.0074 271602.7 8
//