ACCESSION: MSBNK-RIKEN_NPDepo-NGA02759
RECORD_TITLE: Smilagenin ((3beta,5beta,25R)-form); 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): 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$SPLASH: splash10-00di-0090300000-1c38bc8d5cb1c60c22b1
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  254.6 1.54 1
  254.7 2.87 2
  254.8 5.26 5
  254.9 9.1 9
  255.0 13.79 13
  255.1 17.78 17
  255.2 19.84 19
  255.3 19.61 19
  255.4 17.01 16
  255.5 12.21 12
  255.6 6.49 6
  255.7 2.06 2
  272.3 0.47 0
  272.4 1.69 1
  272.5 4.97 4
  272.6 10.48 10
  272.7 18.49 18
  272.8 29.36 29
  272.9 43.29 43
  273.0 60.03 59
  273.1 78.26 78
  273.2 94.02 93
  273.3 100.0 99
  273.4 89.45 89
  273.5 63.08 63
  273.6 31.32 31
  273.7 7.34 7
  273.8 0.0 0
  416.4 0.35 0
  416.5 1.53 1
  416.6 3.72 3
  416.7 6.74 6
  416.8 10.38 10
  416.9 14.73 14
  417.0 19.88 19
  417.1 25.29 25
  417.2 30.13 30
  417.3 33.77 33
  417.4 35.29 35
  417.5 32.72 32
  417.6 24.71 24
  417.7 13.35 13
  417.8 3.54 3
//