MassBank Record: 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) \n

ACCESSION: NGA03182
RECORD_TITLE: 14,16-Dianhydrogitoxigenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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-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 //