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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00082

Diosgenin; 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-NGA00082
RECORD_TITLE: Diosgenin; 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: 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$SPLASH: splash10-01b9-0060900000-f4be133b4ebcc2e212de
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  252.8 2.58 2
  252.9 4.16 4
  253.0 6.53 6
  253.1 8.55 8
  253.2 8.84 8
  253.3 7.19 7
  253.4 4.59 4
  253.5 2.25 2
  270.5 2.04 2
  270.6 3.54 3
  270.7 6.99 6
  270.8 15.81 15
  270.9 31.5 31
  271.0 49.97 49
  271.1 63.89 63
  271.2 69.14 69
  271.3 66.33 66
  271.4 56.38 56
  271.5 39.45 39
  271.6 19.39 19
  271.7 3.91 3
  414.3 0.62 0
  414.4 2.45 2
  414.5 5.07 5
  414.6 7.37 7
  414.7 9.31 9
  414.8 13.58 13
  414.9 24.68 24
  415.0 44.64 44
  415.1 69.32 69
  415.2 90.09 89
  415.3 100.0 99
  415.4 97.17 97
  415.5 82.29 82
  415.6 57.36 57
  415.7 28.74 28
  415.8 6.48 6
  415.9 0.0 0
//

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