MassBank Record: NGA03181



 14,16-Dianhydrogitoxigenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03181
RECORD_TITLE: 14,16-Dianhydrogitoxigenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant, Cardanolides

CH$NAME: 14,16-Dianhydrogitoxigenin CH$COMPOUND_CLASS: Steroids CH$FORMULA: C23H30O3 CH$EXACT_MASS: 354.49375 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 //