ACCESSION: MSBNK-RIKEN_NPDepo-NGA03442
RECORD_TITLE: 3-Hydroxyspirost-9(11)-en-12-one, 3-Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-00di-0000900000-c3576060a713f2584f3a
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  356.8 2.52 2
  356.9 4.83 4
  357.0 7.91 7
  357.1 10.78 10
  357.2 12.88 12
  357.3 13.97 13
  357.4 13.49 13
  357.5 10.81 10
  357.6 6.44 6
  357.7 2.2 2
  435.0 3.79 3
  435.1 5.47 5
  435.2 6.83 6
  435.3 7.33 7
  435.4 6.83 6
  435.5 5.3 5
  435.6 3.1 3
  452.7 2.79 2
  452.8 4.25 4
  452.9 7.62 7
  453.0 13.36 13
  453.1 20.2 20
  453.2 25.64 25
  453.3 27.79 27
  453.4 26.27 26
  453.5 21.54 21
  453.6 14.4 14
  453.7 6.75 6
  453.8 1.21 1
  470.4 1.49 1
  470.5 3.23 3
  470.6 5.48 5
  470.7 8.28 8
  470.8 14.08 14
  470.9 27.3 27
  471.0 49.19 49
  471.1 73.76 73
  471.2 92.14 92
  471.3 100.0 99
  471.4 97.87 97
  471.5 85.5 85
  471.6 61.9 61
  471.7 32.11 32
  471.8 7.55 7
  471.9 0.0 0
//