ACCESSION: MSBNK-RIKEN_NPDepo-NGA02861
RECORD_TITLE: 3-Hydroxyspirostan-12-one (3beta,5alpha,25R)-form, Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: 3-Hydroxyspirostan-12-one (3beta,5alpha,25R)-form, Ac
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₉H₄₄O₅
CH$EXACT_MASS: 472.671
CH$SMILES: CC(=O)OC1CC[C@]2(C)C3CC(=O)[C@@]4(C)C(CC5OC6(CC[C@@H](C)CO6)[C@@H](C)C54)C3CC[C@H]2C1
CH$IUPAC: InChI=1S/C29H44O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h16-17,19-24,26H,6-15H2,1-5H3/t16-,17+,19+,20?,21?,22?,23?,24?,26?,27+,28-,29?/m1/s1
CH$LINK: INCHIKEY CVKZWRTYHCDWTE-FPZSAOHGSA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0000900000-e6d478e9cea4df4c5ceb
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  472.4 1.05 1
  472.5 3.15 3
  472.6 6.92 6
  472.7 12.82 12
  472.8 22.16 22
  472.9 36.65 36
  473.0 55.95 55
  473.1 76.16 76
  473.2 91.96 91
  473.3 100.0 99
  473.4 98.79 98
  473.5 86.75 86
  473.6 63.81 63
  473.7 35.41 35
  473.8 11.48 11
  473.9 0.07 0
//