ACCESSION: MSBNK-RIKEN_NPDepo-NGA02797
RECORD_TITLE: 9(11)-dehydrohecogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Sapogenins

CH$NAME: 9(11)-dehydrohecogenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₀O₄
CH$EXACT_MASS: 428.6175
CH$SMILES: CC1CC[C@@]2(OC1)OC1CC3C4CC[C@H]5CC(O)CC[C@]5(C)C4=CC(=O)[C@]3(C)C1[C@@H]2C
CH$IUPAC: InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h13,15-19,21-22,24,28H,5-12,14H2,1-4H3/t15?,16-,17-,18?,19?,21?,22?,24?,25-,26+,27+/m0/s1
CH$LINK: CAS 3514-26-9
CH$LINK: CHEMSPIDER 4954026
CH$LINK: INCHIKEY YLZUMNXGXFXZNQ-YQFCHWDISA-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$SPLASH: splash10-004i-0000900000-14363407fd9802e17704
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  428.4 0.96 0
  428.5 3.17 3
  428.6 6.97 6
  428.7 12.94 12
  428.8 22.95 22
  428.9 38.9 38
  429.0 59.52 59
  429.1 79.69 79
  429.2 94.0 93
  429.3 100.0 99
  429.4 96.84 96
  429.5 82.82 82
  429.6 58.08 58
  429.7 29.26 29
  429.8 6.97 6
  429.9 0.0 0
//