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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02136

3-O-Acetyldiosgenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02136
RECORD_TITLE: 3-O-Acetyldiosgenin; 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$NAME: 3-O-Acetyldiosgenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C29H44O4
CH$EXACT_MASS: 456.6716
CH$SMILES: CC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC5O[C@]6(CCC(C)CO6)C(C)C5[C@@]4(C)CCC32)C1
CH$IUPAC: InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17?,18?,21?,22?,23?,24?,25?,26?,27-,28-,29+/m0/s1
CH$LINK: CHEMSPIDER 17460031
CH$LINK: INCHIKEY CZCROZIJKBXZDP-YYQHPOQZSA-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$SPLASH: splash10-0a4i-0001900000-c072cb8191b53aaa546a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  312.7 2.16 2
  312.8 3.49 3
  312.9 6.89 6
  313.0 11.81 11
  313.1 15.69 15
  313.2 16.25 16
  313.3 13.48 13
  313.4 9.08 9
  313.5 4.79 4
  313.6 1.68 1
  456.3 0.73 0
  456.4 1.74 1
  456.5 4.28 4
  456.6 8.8 8
  456.7 14.58 14
  456.8 22.21 22
  456.9 33.42 33
  457.0 48.62 48
  457.1 66.65 66
  457.2 85.65 85
  457.3 99.96 99
  457.4 98.72 98
  457.5 75.68 75
  457.6 39.97 39
  457.7 10.1 10
  457.8 0.64 0
//

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