MassBank Record: NGA03183



 14,16-Dianhydrogitoxigenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03183
RECORD_TITLE: 14,16-Dianhydrogitoxigenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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-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 //