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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03182

14,16-Dianhydrogitoxigenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03182
RECORD_TITLE: 14,16-Dianhydrogitoxigenin; 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, 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$SPLASH: splash10-0a4i-0009000000-c243a2e0946d78523095
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  336.6 1.52 1
  336.7 2.53 2
  336.8 4.24 4
  336.9 6.94 6
  337.0 10.37 10
  337.1 13.63 13
  337.2 15.6 15
  337.3 15.7 15
  337.4 13.79 13
  337.5 10.04 10
  337.6 5.35 5
  337.7 1.41 1
  354.4 0.74 0
  354.5 3.45 3
  354.6 8.26 8
  354.7 15.64 15
  354.8 27.1 27
  354.9 43.87 43
  355.0 64.28 64
  355.1 83.4 83
  355.2 96.3 96
  355.3 100.0 99
  355.4 91.97 91
  355.5 70.65 70
  355.6 40.57 40
  355.7 13.21 13
  355.8 0.22 0
//

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