ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012374
RECORD_TITLE: 3-METHYLCHOLANTHRENE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: IIDA Y, DAISHIMA S, FAC. OF ENGINEERING, SEIKEI UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 3-METHYLCHOLANTHRENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₁₆
CH$EXACT_MASS: 268.12520
CH$SMILES: Cc(c5)c(C4)c(c(c5)3)c(C4)c(c1)c(c3)c(c2)c(ccc2)c1
CH$IUPAC: InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
CH$LINK: CAS 56-49-5
CH$LINK: INCHIKEY PPQNQXQZIWHJRB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020862

AC$INSTRUMENT: FINNIGAN-MAT 4500
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 120 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS METHANE

PK$SPLASH: splash10-014i-0090000000-5b010701e8952014f69a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  266 5.3 53
  267 31.96 320
  268 41.32 413
  269 99.99 999
  270 24.1 241
  271 11.28 113
  272 2.95 30
  295 6 60
  297 16.27 163
  298 4.47 45
  299 2.58 26
  309 2.33 23
//