ACCESSION: MSBNK-Univ_Connecticut-CO000104
RECORD_TITLE: Cholesterol; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-004i-3900000000-774698511917a2f1677d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0703 1180.68 118
  71.0507 801.252 80
  77.0414 726.565 73
  83.0496 986.583 99
  91.0551 585.242 58
  93.0717 892.487 89
  105.0679 487.746 49
  119.0848 522.54 52
  129.0713 582.111 58
  147.119 849.374 85
  175.0177 10000 999
//