ACCESSION: MSBNK-RIKEN_NPDepo-NGA00850
RECORD_TITLE: Yuccagenin; 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, Sapogenins

CH$NAME: Yuccagenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₂O₄
CH$EXACT_MASS: 430.6334
CH$SMILES: CC1CC[C@@]2(OC1)OC1CC3C4CC=C5CC(O)[C@H](O)C[C@]5(C)C4CC[C@]3(C)C1[C@@H]2C
CH$IUPAC: InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16-,18?,19?,20?,21?,22+,23?,24?,25-,26-,27+/m0/s1
CH$LINK: CAS 511-97-7
CH$LINK: CHEMSPIDER 2340787
CH$LINK: INCHIKEY ORXKASWXOVPKDV-RTDXVKPISA-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$SPLASH: splash10-001r-0070900000-ea080c04132e654dea62
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  286.3 1.56 1
  286.4 2.77 2
  286.5 5.43 5
  286.6 9.93 9
  286.7 16.96 16
  286.8 28.21 28
  286.9 44.73 44
  287.0 63.98 63
  287.1 80.02 79
  287.2 87.47 87
  287.3 84.07 83
  287.4 69.78 69
  287.5 46.95 46
  287.6 22.21 22
  287.7 4.24 4
  430.4 0.96 0
  430.5 2.79 2
  430.6 5.64 5
  430.7 10.11 10
  430.8 18.38 18
  430.9 32.85 32
  431.0 53.49 53
  431.1 76.09 76
  431.2 93.55 93
  431.3 100.0 99
  431.4 93.82 93
  431.5 76.64 76
  431.6 51.73 51
  431.7 25.18 25
  431.8 5.78 5
  431.9 0.0 0
//