MassBank Record: NGA03367



 17alpha-Strophadogenin; 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: NGA03367
RECORD_TITLE: 17alpha-Strophadogenin; 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$NAME: 17alpha-Strophadogenin CH$COMPOUND_CLASS: Steroids CH$FORMULA: C23H32O7 CH$EXACT_MASS: 420.50729 CH$SMILES: C[C@]12CCC3C(CCC4(O)CC(O)CC[C@]34C=O)C1(O)CC(O)[C@H]2C1=CC(=O)OC1 CH$IUPAC: InChI=1S/C23H32O7/c1-20-5-3-15-16(4-7-22(28)9-14(25)2-6-21(15,22)12-24)23(20,29)10-17(26)19(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14?,15?,16?,17?,19-,20-,21+,22?,23?/m1/s1 CH$LINK: PUBCHEM CID:10259292 CH$LINK: INCHIKEY LKRKDJSHACERQF-NBJYSJMPSA-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: splash10-00di-0000900000-e846dc53253b23bc2afe PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 160.6 1.35 1 160.7 2.56 2 160.8 4.27 4 160.9 5.97 5 161.0 7.06 7 161.1 7.44 7 161.2 7.63 7 161.3 7.83 7 161.4 7.25 7 161.5 5.19 5 161.6 2.34 2 356.7 1.2 1 356.8 2.41 2 356.9 4.02 4 357.0 5.36 5 357.1 6.05 6 357.2 6.35 6 357.3 6.47 6 357.4 5.93 5 357.5 4.27 4 357.6 1.99 1 402.7 1.42 1 402.8 2.67 2 402.9 4.12 4 403.0 5.52 5 403.1 6.64 6 403.2 7.13 7 403.3 6.62 6 403.4 5.11 5 403.5 3.11 3 420.3 0.33 0 420.4 2.34 2 420.5 6.66 6 420.6 12.92 12 420.7 21.22 21 420.8 33.03 32 420.9 49.45 49 421.0 68.64 68 421.1 86.19 86 421.2 97.72 97 421.3 100.0 99 421.4 90.23 90 421.5 67.65 67 421.6 37.66 37 421.7 11.4 11 421.8 0.0 0 //