ACCESSION: MSBNK-RIKEN_NPDepo-NGA02798
RECORD_TITLE: 9(11)-dehydrohecogenin; 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$NAME: 9(11)-dehydrohecogenin
CH$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$SPLASH: splash10-004i-0001900000-0ef5fa44a4ea6ee6a761
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  314.6 1.32 1
  314.7 2.84 2
  314.8 5.12 5
  314.9 8.01 8
  315.0 11.2 11
  315.1 14.17 14
  315.2 16.26 16
  315.3 16.67 16
  315.4 14.79 14
  315.5 10.69 10
  315.6 5.63 5
  315.7 1.54 1
  410.6 2.05 2
  410.7 3.5 3
  410.8 5.96 5
  410.9 10.08 10
  411.0 15.66 15
  411.1 21.06 21
  411.2 24.4 24
  411.3 24.92 24
  411.4 22.92 22
  411.5 18.69 18
  411.6 12.59 12
  411.7 6.08 6
  411.8 1.3 1
  428.4 1.17 1
  428.5 3.39 3
  428.6 6.89 6
  428.7 12.12 12
  428.8 21.03 21
  428.9 36.06 36
  429.0 56.8 56
  429.1 78.32 78
  429.2 94.07 93
  429.3 100.0 99
  429.4 94.68 94
  429.5 77.68 77
  429.6 51.4 51
  429.7 23.68 23
  429.8 4.14 4
//