ACCESSION: MSBNK-Univ_Connecticut-CO000105
RECORD_TITLE: Cholesterol; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-004i-7900000000-9f3cf4c8537138a6a938
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0687 1876.946 188
  77.0379 4652.924 465
  83.0445 2696.676 269
  91.0583 1791.965 179
  95.0507 1346.655 135
  98.9892 1133.572 113
  105.07 2320.151 232
  119.0928 1307.951 131
  128.0657 1607.278 161
  147.1204 1318.258 132
  175.0132 10000 999
//