ACCESSION: MSBNK-RIKEN_NPDepo-NGA00851
RECORD_TITLE: Yuccagenin; 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, 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$SPLASH: splash10-000i-0090200000-98403112d07c271aab20
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  172.7 1.21 1
  172.8 2.51 2
  172.9 4.49 4
  173.0 6.52 6
  173.1 7.49 7
  173.2 6.58 6
  173.3 4.13 4
  173.4 1.57 1
  268.9 2.39 2
  269.0 4.24 4
  269.1 6.69 6
  269.2 8.65 8
  269.3 8.91 8
  269.4 7.01 7
  269.5 3.81 3
  286.3 0.87 0
  286.4 2.32 2
  286.5 4.86 4
  286.6 8.79 8
  286.7 15.01 14
  286.8 25.76 25
  286.9 42.8 42
  287.0 64.71 64
  287.1 86.1 86
  287.2 99.82 99
  287.3 100.0 99
  287.4 84.56 84
  287.5 57.18 57
  287.6 27.31 27
  287.7 5.52 5
  287.8 0.01 0
  430.6 2.58 2
  430.7 3.49 3
  430.8 5.51 5
  430.9 9.77 9
  431.0 15.56 15
  431.1 20.43 20
  431.2 22.75 22
  431.3 23.33 23
  431.4 23.25 23
  431.5 21.41 21
  431.6 16.07 16
  431.7 8.35 8
  431.8 1.87 1
//