ACCESSION: MSBNK-RIKEN_NPDepo-NGA02757
RECORD_TITLE: Smilagenin ((3beta,5beta,25R)-form); 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): C27H44O3
COMMENT: Bottle Name:Smilagenin
COMMENT: PRIME Parent Name:Smilagenin
COMMENT: PRIME in-house No.:S0345
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: Isosarsasapogenin
CH$NAME: (25R)-5beta-Spirostan-3beta-ol
CH$NAME: 16,22:22,26-Bis(epoxy)cholestan-3beta-ol
CH$NAME: 5beta,20alpha,22alpha,25D-Spiranostan-3beta-ol
CH$NAME: Smilagenin ((3beta,5beta,25R)-form)
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₄O₃
CH$EXACT_MASS: 416.6499
CH$SMILES: C[C@H]1C2C(CC3C4CCC5CC(O)CC[C@]5(C)C4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2
CH$IUPAC: InChI=1S/C27H44O3/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/h16-24,28H,5-15H2,1-4H3/t16-,17+,18?,19?,20?,21?,22?,23?,24?,25+,26+,27-/m1/s1
CH$LINK: CAS 126-18-1
CH$LINK: CHEMSPIDER 16497519
CH$LINK: INCHIKEY GMBQZIIUCVWOCD-AGHZYJQTSA-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$SPLASH: splash10-014i-0010900000-280625afe66e2e97ea7a
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  272.7 1.84 1
  272.8 3.35 3
  272.9 5.95 5
  273.0 9.09 9
  273.1 11.82 11
  273.2 13.23 13
  273.3 12.81 12
  273.4 10.52 10
  273.5 6.88 6
  273.6 3.11 3
  416.5 1.52 1
  416.6 3.44 3
  416.7 7.93 7
  416.8 16.66 16
  416.9 30.96 30
  417.0 50.25 50
  417.1 71.16 71
  417.2 89.06 88
  417.3 99.85 99
  417.4 100.0 99
  417.5 86.7 86
  417.6 61.17 61
  417.7 31.4 31
  417.8 8.31 8
  417.9 0.0 0
//