ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003789
RECORD_TITLE: CHOLESTEROL; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: CHOLESTEROL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₄₆O
CH$EXACT_MASS: 386.35487
CH$SMILES: C(C2([H])3)([H])(C(C)(C4)C(CC(C4)([H])O)=CC3)CCC(C2([H])1)(C)C([H])(CC1)C(CCCC(C)C)([H])C
CH$IUPAC: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
CH$LINK: INCHIKEY HVYWMOMLDIMFJA-DPAQBDIFSA-N
CH$LINK: COMPTOX DTXSID3022401

AC$INSTRUMENT: HITACHI M-60
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-014i-1009000000-e82b8e23dedb45ce70e6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  71 0.7 7
  81 9.51 95
  83 1.98 20
  91 3.11 31
  95 2.46 25
  161 1.16 12
  367 8.12 81
  369 99.99 999
  370 27.38 274
  371 5.78 58
  385 8.45 85
  386 7.18 72
  387 2.25 23
//