MassBank Record: NGA03366



 17alpha-Strophadogenin; 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: NGA03366
RECORD_TITLE: 17alpha-Strophadogenin; 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$NAME: 17alpha-Strophadogenin CH$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-0304900000-a9e3de9b262025b151dd PK$NUM_PEAK: 113 PK$PEAK: m/z int. rel.int. 144.8 3.16 3 144.9 4.49 4 145.0 5.73 5 145.1 6.36 6 145.2 6.11 6 145.3 4.93 4 145.4 3.07 3 160.3 1.23 1 160.4 2.86 2 160.5 5.56 5 160.6 9.57 9 160.7 14.81 14 160.8 20.92 20 160.9 27.46 27 161.0 33.66 33 161.1 38.33 38 161.2 40.33 40 161.3 38.37 38 161.4 31.11 31 161.5 19.3 19 161.6 7.26 7 161.7 0.18 0 198.8 1.36 1 198.9 3.18 3 199.0 4.73 4 199.1 4.83 4 199.2 3.47 3 310.8 1.71 1 310.9 3.75 3 311.0 5.87 5 311.1 6.78 6 311.2 6.23 6 311.3 5.14 5 311.4 4.02 4 311.5 2.65 2 320.6 1.17 1 320.7 2.46 2 320.8 4.96 4 320.9 8.25 8 321.0 11.21 11 321.1 13.09 13 321.2 13.84 13 321.3 13.12 13 321.4 10.18 10 321.5 5.54 5 321.6 1.39 1 338.5 2.04 2 338.6 3.42 3 338.7 5.33 5 338.8 7.94 7 338.9 11.58 11 339.0 16.26 16 339.1 20.84 20 339.2 23.36 23 339.3 22.38 22 339.4 17.85 17 339.5 11.06 11 339.6 4.39 4 348.7 1.77 1 348.8 3.0 2 348.9 4.45 4 349.0 5.76 5 349.1 6.41 6 349.2 6.05 6 349.3 4.65 4 349.4 2.71 2 356.6 2.18 2 356.7 3.78 3 356.8 6.1 6 356.9 9.27 9 357.0 12.92 12 357.1 16.11 16 357.2 17.45 17 357.3 15.76 15 357.4 11.14 11 357.5 5.46 5 357.6 1.16 1 366.7 1.42 1 366.8 3.3 3 366.9 5.53 5 367.0 7.07 7 367.1 7.13 7 367.2 5.73 5 367.3 3.63 3 402.5 1.56 1 402.6 3.31 3 402.7 6.16 6 402.8 10.01 9 402.9 14.87 14 403.0 20.57 20 403.1 25.78 25 403.2 28.25 28 403.3 26.36 26 403.4 20.26 20 403.5 11.95 11 403.6 4.45 4 403.7 0.42 0 420.3 1.44 1 420.4 3.3 3 420.5 6.09 6 420.6 10.03 10 420.7 15.98 15 420.8 25.96 25 420.9 42.03 41 421.0 63.18 63 421.1 83.78 83 421.2 97.23 97 421.3 100.0 99 421.4 90.37 90 421.5 67.72 67 421.6 37.09 37 421.7 10.37 10 421.8 0.0 0 //