ACCESSION: MSBNK-RIKEN_NPDepo-NGA02760
RECORD_TITLE: Smilagenin ((3beta,5beta,25R)-form); LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0ab9-0390000000-27479435138d200280fa
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  68.5 2.19 2
  68.6 3.63 3
  68.7 5.91 5
  68.8 8.6 8
  68.9 10.77 10
  69.0 11.78 11
  69.1 11.78 11
  69.2 10.91 10
  69.3 8.83 8
  69.4 5.58 5
  69.5 2.26 2
  120.6 1.9 1
  120.7 3.22 3
  120.8 4.34 4
  120.9 5.05 5
  121.0 5.47 5
  121.1 5.69 5
  121.2 5.43 5
  121.3 4.41 4
  121.4 2.77 2
  132.9 1.78 1
  133.0 3.6 3
  133.1 5.26 5
  133.2 5.37 5
  133.3 3.8 3
  133.4 1.71 1
  144.8 3.6 3
  144.9 4.72 4
  145.0 6.11 6
  145.1 6.9 6
  145.2 6.3 6
  145.3 4.53 4
  145.4 2.6 2
  146.4 1.87 1
  146.5 2.76 2
  146.6 4.12 4
  146.7 6.47 6
  146.8 10.15 10
  146.9 14.42 14
  147.0 17.86 17
  147.1 19.4 19
  147.2 18.82 18
  147.3 16.22 16
  147.4 11.8 11
  147.5 6.48 6
  147.6 2.05 2
  158.5 1.46 1
  158.6 2.88 2
  158.7 4.89 4
  158.8 6.82 6
  158.9 8.24 8
  159.0 9.48 9
  159.1 10.85 10
  159.2 11.58 11
  159.3 10.4 10
  159.4 7.14 7
  159.5 3.29 3
  160.6 2.8 2
  160.7 3.86 3
  160.8 5.59 5
  160.9 7.9 7
  161.0 9.93 9
  161.1 11.06 11
  161.2 11.54 11
  161.3 11.52 11
  161.4 10.27 10
  161.5 7.2 7
  161.6 3.29 3
  172.8 3.24 3
  172.9 5.54 5
  173.0 8.39 8
  173.1 10.52 10
  173.2 10.96 10
  173.3 9.2 9
  173.4 5.74 5
  173.5 2.21 2
  254.3 0.49 0
  254.4 2.51 2
  254.5 6.1 6
  254.6 10.78 10
  254.7 17.12 17
  254.8 26.64 26
  254.9 40.96 40
  255.0 59.92 59
  255.1 80.2 80
  255.2 95.67 95
  255.3 100.0 99
  255.4 89.67 89
  255.5 65.99 65
  255.6 36.1 36
  255.7 10.8 10
  255.8 0.03 0
  272.4 1.42 1
  272.5 3.07 3
  272.6 7.68 7
  272.7 17.32 17
  272.8 32.04 32
  272.9 48.72 48
  273.0 63.11 63
  273.1 73.3 73
  273.2 79.95 79
  273.3 82.59 82
  273.4 76.83 76
  273.5 58.7 58
  273.6 32.22 32
  273.7 8.86 8
  273.8 0.07 0
//