ACCESSION: MSBNK-RIKEN_NPDepo-NGA03183
RECORD_TITLE: 14,16-Dianhydrogitoxigenin; 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, 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$SPLASH: splash10-0a4i-0019000000-ff48f4d7956d5657e501
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  174.8 2.55 2
  174.9 3.68 3
  175.0 5.21 5
  175.1 6.57 6
  175.2 7.0 6
  175.3 6.11 6
  175.4 4.2 4
  175.5 2.04 2
  212.6 2.29 2
  212.7 3.47 3
  212.8 4.93 4
  212.9 6.75 6
  213.0 8.48 8
  213.1 9.44 9
  213.2 9.41 9
  213.3 8.61 8
  213.4 6.94 6
  213.5 4.34 4
  213.6 1.58 1
  226.5 1.22 1
  226.6 2.39 2
  226.7 4.41 4
  226.8 6.99 6
  226.9 9.36 9
  227.0 10.92 10
  227.1 11.59 11
  227.2 11.55 11
  227.3 10.67 10
  227.4 8.55 8
  227.5 5.31 5
  227.6 2.08 2
  336.5 1.6 1
  336.6 3.5 3
  336.7 6.5 6
  336.8 11.34 11
  336.9 18.71 18
  337.0 28.01 27
  337.1 36.97 36
  337.2 42.97 42
  337.3 44.13 44
  337.4 39.13 39
  337.5 28.12 28
  337.6 14.37 14
  337.7 3.37 3
  354.4 0.81 0
  354.5 2.85 2
  354.6 6.94 6
  354.7 13.41 13
  354.8 23.44 23
  354.9 38.63 38
  355.0 58.78 58
  355.1 79.85 79
  355.2 95.36 95
  355.3 100.0 99
  355.4 91.36 91
  355.5 69.99 69
  355.6 41.09 41
  355.7 14.62 14
  355.8 0.97 0
//