ACCESSION: MSBNK-RIKEN_NPDepo-NGA00083
RECORD_TITLE: Diosgenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-0090200000-865ac1cf5af971e38464
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  252.5 2.6 2
  252.6 3.92 3
  252.7 5.86 5
  252.8 9.71 9
  252.9 16.09 16
  253.0 23.03 23
  253.1 27.6 27
  253.2 29.04 29
  253.3 27.86 27
  253.4 23.22 23
  253.5 14.7 14
  253.6 5.38 5
  253.7 0.43 0
  270.2 0.76 0
  270.3 2.32 2
  270.4 4.53 4
  270.5 6.16 6
  270.6 7.48 7
  270.7 12.33 12
  270.8 25.32 25
  270.9 46.15 46
  271.0 69.01 68
  271.1 88.07 87
  271.2 99.88 99
  271.3 100.0 99
  271.4 83.3 83
  271.5 52.07 52
  271.6 19.52 19
  271.7 0.53 0
  414.7 2.79 2
  414.8 4.98 4
  414.9 10.66 10
  415.0 19.87 19
  415.1 30.17 30
  415.2 38.18 38
  415.3 42.32 42
  415.4 42.28 42
  415.5 36.82 36
  415.6 25.44 25
  415.7 11.82 11
  415.8 1.96 1
//