ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003272
RECORD_TITLE: BIS(2,4-DINITROPHENYL)ETHER; 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$NAME: BIS(2,4-DINITROPHENYL)ETHER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₆N₄O₉
CH$EXACT_MASS: 350.01348
CH$SMILES: [O-1][N+1](=O)c(c2)cc([N+1]([O-1])=O)c(c2)Oc(c1)c([N+1]([O-1])=O)cc([N+1]([O-1])=O)c1
CH$IUPAC: InChI=1S/C12H6N4O9/c17-13(18)7-1-3-11(9(5-7)15(21)22)25-12-4-2-8(14(19)20)6-10(12)16(23)24/h1-6H
CH$LINK: INCHIKEY WGAXJEXVOSVLFY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50176704

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00or-9500000000-55d9a735bf31c4d18b5b
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  45 13 130
  46 7.7 77
  50 5.9 59
  51 23.8 238
  52 5.8 58
  53 12.5 125
  62 12.6 126
  63 27.3 273
  64 8.8 88
  74 15.3 153
  75 18.5 185
  76 9.7 97
  77 10.6 106
  79 82.5 825
  80 6.2 62
  86 4.4 44
  87 5.2 52
  88 3.8 38
  90 4.5 45
  91 8.6 86
  92 4.8 48
  93 17.4 174
  103 4.2 42
  107 7.3 73
  117 4.3 43
  118 8.7 87
  126 5 50
  134 8.1 81
  137 6.7 67
  138 5.6 56
  154 3.6 36
  164 8 80
  166 4 40
  167 99.99 999
  168 11 110
  184 8.2 82
  202 5.2 52
  230 22.4 224
  267 3.8 38
  350 9.4 94
  351 1.6 16
//