ACCESSION: MSBNK-Univ_Connecticut-CO000103
RECORD_TITLE: Cholesterol; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Cholesterol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₄₆O
CH$EXACT_MASS: 386.35487
CH$SMILES: [H]C(C([H])([H])C([H])([H])C([H])([H])C(C(C4([H])[H])([H])C(C([H])([H])[H])(C3([H])[H])C(C4([H])[H])([H])C([H])(C([H])(C3([H])[H])1)C([H])([H])C([H])=C(C([H])([H])2)C1(C([H])([H])C([H])([H])C([H])(O[H])2)C([H])([H])[H])(C([H])([H])[H])[H])(C([H])([H])[H])C([H])([H])[H]
CH$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
CH$LINK: PUBCHEM CID:304
CH$LINK: INCHIKEY HVYWMOMLDIMFJA-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 387.36281
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-2921000000-a50ff187be4c4b0dbc47
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0705 372.651 37
  71.0493 784.063 78
  81.0675 378.8 38
  83.0529 1428.431 143
  101.063 368.175 37
  147.1185 305.558 31
  175.0155 10000 999
  227.0437 623.709 62
  231.0715 724.545 72
  275.0667 1304.968 130
  331.1326 1302.509 130
//