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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02862

3-Hydroxyspirostan-12-one (3beta,5alpha,25R)-form, Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02862
RECORD_TITLE: 3-Hydroxyspirostan-12-one (3beta,5alpha,25R)-form, 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$NAME: 3-Hydroxyspirostan-12-one (3beta,5alpha,25R)-form, Ac
CH$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$SPLASH: splash10-00di-0001900000-3a1b88afd42bdb4d3755
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  280.8 1.86 1
  280.9 3.52 3
  281.0 5.09 5
  281.1 5.95 5
  281.2 6.08 6
  281.3 5.78 5
  281.4 5.03 5
  281.5 3.63 3
  281.6 1.84 1
  340.6 1.65 1
  340.7 2.61 2
  340.8 3.79 3
  340.9 5.33 5
  341.0 7.31 7
  341.1 9.53 9
  341.2 11.33 11
  341.3 11.86 11
  341.4 10.58 10
  341.5 7.65 7
  341.6 4.06 4
  341.7 1.13 1
  358.9 3.02 3
  359.0 3.91 3
  359.1 4.88 4
  359.2 5.73 5
  359.3 5.98 5
  359.4 5.26 5
  359.5 3.69 3
  359.6 1.88 1
  436.7 1.33 1
  436.8 2.36 2
  436.9 3.97 3
  437.0 6.04 6
  437.1 8.07 8
  437.2 9.39 9
  437.3 9.7 9
  437.4 8.95 8
  437.5 7.1 7
  437.6 4.37 4
  437.7 1.66 1
  454.6 1.73 1
  454.7 3.18 3
  454.8 5.8 5
  454.9 9.67 9
  455.0 13.93 13
  455.1 17.33 17
  455.2 19.23 19
  455.3 19.59 19
  455.4 18.08 18
  455.5 14.22 14
  455.6 8.56 8
  455.7 3.12 3
  472.4 0.92 0
  472.5 3.42 3
  472.6 8.28 8
  472.7 15.85 15
  472.8 26.65 26
  472.9 41.5 41
  473.0 59.97 59
  473.1 78.69 78
  473.2 92.91 92
  473.3 100.0 99
  473.4 99.5 99
  473.5 89.45 89
  473.6 67.37 67
  473.7 37.28 37
  473.8 10.78 10
  473.9 0.0 0
//

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