ACCESSION: MSBNK-Univ_Connecticut-CO000101
RECORD_TITLE: Cholesterol; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-000i-0009000000-72e1e0e68254f54a7d16
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  331.1329 1613.098 161
  346.2483 240.984 24
  369.2455 151.803 15
  369.3449 555.002 55
  387.1943 10000 999
  387.3412 1899.804 190
//