ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001601
RECORD_TITLE: PYRENE; 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$NAME: PYRENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₀
CH$EXACT_MASS: 202.07825
CH$SMILES: c(c4)cc(c3)c(c41)c(c2c3)c(ccc2)cc1
CH$IUPAC: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
CH$LINK: CAS 129-00-0
CH$LINK: INCHIKEY BBEAQIROQSPTKN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3024289

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$SPLASH: splash10-0udi-3490000000-a0f4fc47f1f625d9dda5
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  43 1.12 11
  50 1.74 17
  51 1.63 16
  62 1.94 19
  63 2.66 27
  67 1.43 14
  74 4.6 46
  75 5.42 54
  76 1.12 11
  86 1.84 18
  87 10.33 103
  88 15.55 156
  98 1.94 19
  99 7.67 77
  100 34.49 345
  101 37.76 378
  102 1.33 13
  150 1.74 17
  174 2.45 25
  175 1.63 16
  198 2.96 30
  199 4.4 44
  200 20.67 207
  201 21.39 214
  202 99.99 999
  203 18.11 181
  204 1.63 16
//