ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000001
RECORD_TITLE: 1-NITROPYRENE; 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$NAME: 1-NITROPYRENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₉NO₂
CH$EXACT_MASS: 247.06333
CH$SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
CH$IUPAC: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
CH$LINK: COMPTOX DTXSID6020983
CH$LINK: INCHIKEY ALRLPDGCPYIVHP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:21694

AC$INSTRUMENT: VARIAN MAT-44
AC$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$SPLASH: splash10-0udj-7790000000-5839a7971f0d731a8df6
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  51 2.66 27
  55 8 80
  57 7.33 73
  58 1.33 13
  59 1.33 13
  60 14 140
  61 1.33 13
  62 3.33 33
  63 3.33 33
  66 1.33 13
  68 8.66 87
  70 2 20
  72 5.33 53
  73 7.33 73
  74 3.33 33
  75 2.66 27
  76 2 20
  78 1.33 13
  80 4 40
  81 2 20
  82 1.33 13
  83 3.33 33
  86 12.66 127
  87 8.66 87
  92 2 20
  93 10 100
  94 6 60
  98 14.66 147
  99 83.33 833
  100 60.66 607
  104 4 40
  107 1.33 13
  108 1.33 13
  110 3.33 33
  112 1.33 13
  113 1.33 13
  115 1.33 13
  116 1.33 13
  120 1.33 13
  122 4 40
  123 2.66 27
  124 2.66 27
  125 2 20
  126 1.33 13
  134 1.33 13
  135 2 20
  137 1.33 13
  147 1.33 13
  149 2 20
  150 4.66 47
  151 3.33 33
  159 2 20
  162 2 20
  163 2.66 27
  173 2 20
  174 8.66 87
  175 4.66 47
  177 2 20
  187 5.33 53
  188 4.66 47
  189 56.66 567
  190 12 120
  191 16.66 167
  198 10.66 107
  199 9.33 93
  200 72.66 727
  201 99.99 999
  202 16 160
  203 1.33 13
  207 1.33 13
  214 1.33 13
  217 25.33 253
  218 5.33 53
  247 52.66 527
  248 10.16 102
//