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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00081

Diosgenin; 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-NGA00081
RECORD_TITLE: Diosgenin; 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: Formula(Parent): C27H42O3
COMMENT: Bottle Name:Diosgenin
COMMENT: PRIME Parent Name:Diosgenin
COMMENT: PRIME in-house No.:T0108
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: Nitogenin
CH$NAME: yamogenin
CH$NAME: 3beta-Hydroxy-5-spirostene
CH$NAME: (25R)-Spirost-5-en-3beta-ol
CH$NAME: Diosgenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C27H42O3
CH$EXACT_MASS: 414.634
CH$SMILES: CC1C2C(CC3C4CC=C5CC(O)CC[C@]5(C)C4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2
CH$IUPAC: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17?,19?,20?,21?,22?,23?,24?,25+,26+,27-/m1/s1
CH$LINK: CAS 512-04-9
CH$LINK: CHEMSPIDER 89870
CH$LINK: INCHIKEY WQLVFSAGQJTQCK-LBTHBYAQSA-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$SPLASH: splash10-014i-0010900000-a6140064e1422eac908f
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  270.7 2.03 2
  270.8 3.8 3
  270.9 6.89 6
  271.0 10.6 10
  271.1 13.62 13
  271.2 15.17 15
  271.3 15.19 15
  271.4 13.42 13
  271.5 9.57 9
  271.6 4.63 4
  271.7 0.81 0
  414.3 0.87 0
  414.4 2.3 2
  414.5 4.72 4
  414.6 7.7 7
  414.7 11.42 11
  414.8 18.29 18
  414.9 31.8 31
  415.0 52.3 52
  415.1 74.66 74
  415.2 91.65 91
  415.3 99.85 99
  415.4 100.0 99
  415.5 91.76 91
  415.6 72.32 72
  415.7 43.42 43
  415.8 15.3 15
  415.9 0.53 0
//

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