ACCESSION: MSBNK-RIKEN_NPDepo-NGA03441
RECORD_TITLE: 3-Hydroxyspirost-9(11)-en-12-one, 3-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$NAME: 3-Hydroxyspirost-9(11)-en-12-one, 3-Ac
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₉H₄₂O₅
CH$EXACT_MASS: 470.6551
CH$SMILES: CC(=O)OC1CC[C@]2(C)C3=CC(=O)[C@@]4(C)C(CC5O[C@]6(CCC(C)CO6)[C@@H](C)C54)C3CC[C@H]2C1
CH$IUPAC: InChI=1S/C29H42O5/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/h14,16-17,19-21,23-24,26H,6-13,15H2,1-5H3/t16?,17-,19-,20?,21?,23?,24?,26?,27-,28+,29+/m0/s1
CH$LINK: INCHIKEY CZWQTXLSOGRWOU-SOAXHMGVSA-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$SPLASH: splash10-00di-0000900000-e9301bb6394499e4430e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  470.4 1.03 1
  470.5 2.75 2
  470.6 5.2 5
  470.7 9.08 9
  470.8 16.56 16
  470.9 29.98 29
  471.0 48.98 48
  471.1 69.62 69
  471.2 86.95 86
  471.3 97.81 97
  471.4 100.0 99
  471.5 90.07 89
  471.6 66.36 66
  471.7 35.15 35
  471.8 9.13 9
  471.9 0.0 0
//