ACCESSION: MSBNK-RIKEN_NPDepo-NGA03181
RECORD_TITLE: 14,16-Dianhydrogitoxigenin; 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, Cardanolides

CH$NAME: 14,16-Dianhydrogitoxigenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₃H₃₀O₃
CH$EXACT_MASS: 354.4937
CH$SMILES: C[C@]12CCC3C(CCC4CC(O)CC[C@@]43C)C1=CC=C2C1=CC(=O)OC1
CH$IUPAC: InChI=1S/C23H30O3/c1-22-9-7-16(24)12-15(22)3-4-17-19-6-5-18(14-11-21(25)26-13-14)23(19,2)10-8-20(17)22/h5-6,11,15-17,20,24H,3-4,7-10,12-13H2,1-2H3/t15?,16?,17?,20?,22-,23+/m0/s1
CH$LINK: CAS 511-17-1
CH$LINK: INCHIKEY CJAOKHQEBDVGKO-CPHGQHJYSA-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$SPLASH: splash10-0a4i-0009000000-469d434d11048b70ff3d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  354.4 1.07 1
  354.5 3.35 3
  354.6 7.37 7
  354.7 13.79 13
  354.8 24.49 24
  354.9 41.33 41
  355.0 62.96 62
  355.1 83.73 83
  355.2 97.25 97
  355.3 100.0 99
  355.4 90.67 90
  355.5 69.24 69
  355.6 40.21 40
  355.7 13.79 13
  355.8 0.14 0
//