ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000976
RECORD_TITLE: 4,6-DINITRO-ORTHO-CRESOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: 4,6-DINITRO-ORTHO-CRESOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H6N2O5
CH$EXACT_MASS: 198.02767
CH$SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c(C)1
CH$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
CH$LINK: COMPTOX DTXSID1022053
AC$INSTRUMENT: JEOL JMS-01-SG
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0f6t-9600000000-f2c55979371950d98009
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  43 5.2 52
  46 3.8 38
  50 24.2 242
  51 5.23 52
  52 24.2 242
  53 41.9 419
  54 3.2 32
  55 0.41 4
  61 2.9 29
  62 7.9 79
  63 11.4 114
  64 0.71 7
  65 18.1 181
  66 13.9 139
  67 21.3 213
  68 0.39 4
  69 5.3 53
  74 10.9 109
  75 8.2 82
  76 1.04 10
  77 24.7 247
  78 10.2 102
  79 6.5 65
  80 0.27 3
  93 17.2 172
  94 4 40
  104 4 40
  105 4.45 45
  106 22.2 222
  107 8.7 87
  121 41.5 415
  122 0.39 4
  134 2.9 29
  152 5.3 53
  168 12.8 128
  182 0.22 2
  198 99.99 999
  199 8.5 85
//
