ACCESSION: MSBNK-RIKEN_NPDepo-NGA02758
RECORD_TITLE: Smilagenin ((3beta,5beta,25R)-form); 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): 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$SPLASH: splash10-014i-0050900000-c3238b3e10f25e5c645e
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  272.3 0.33 0
  272.4 1.56 1
  272.5 4.36 4
  272.6 8.4 8
  272.7 13.43 13
  272.8 19.98 19
  272.9 29.02 28
  273.0 40.47 40
  273.1 52.1 52
  273.2 60.81 60
  273.3 64.26 64
  273.4 60.54 60
  273.5 48.06 48
  273.6 28.8 28
  273.7 10.04 10
  273.8 0.07 0
  416.4 1.69 1
  416.5 3.65 3
  416.6 5.97 5
  416.7 9.23 9
  416.8 16.24 16
  416.9 29.79 29
  417.0 49.3 49
  417.1 70.5 70
  417.2 88.2 88
  417.3 98.72 98
  417.4 100.0 99
  417.5 90.27 90
  417.6 68.98 68
  417.7 40.46 40
  417.8 14.42 14
  417.9 0.29 0
//