MassBank Record: NGA03406



 Bovoside A; 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: NGA03406
RECORD_TITLE: Bovoside A; 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$NAME: Bovoside A CH$COMPOUND_CLASS: Steroids CH$FORMULA: C31H44O9 CH$EXACT_MASS: 560.69093 CH$SMILES: COC1C(O)C(C)OC(OC2CC[C@]3(C=O)C4CC[C@]5(C)C(c6ccc(=O)oc6)CCC5(O)C4CC[C@H]3C2)C1O CH$IUPAC: InChI=1S/C31H44O9/c1-17-25(34)27(37-3)26(35)28(39-17)40-20-8-12-30(16-32)19(14-20)5-6-23-22(30)9-11-29(2)21(10-13-31(23,29)36)18-4-7-24(33)38-15-18/h4,7,15-17,19-23,25-28,34-36H,5-6,8-14H2,1-3H3/t17?,19-,20?,21?,22?,23?,25?,26?,27?,28?,29+,30+,31?/m0/s1 CH$LINK: CAS 11028-14-1 CH$LINK: PUBCHEM CID:948251 CH$LINK: INCHIKEY NYOVJCZRJINYSI-MKTHFNAYSA-N
AC$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$SPLASH: splash10-03di-0000090000-69cb840b532206756cb3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 560.3 1.2 1 560.4 2.84 2 560.5 5.42 5 560.6 8.84 8 560.7 13.79 13 560.8 22.62 22 560.9 37.57 37 561.0 57.57 57 561.1 77.93 77 561.2 93.27 93 561.3 100.0 99 561.4 96.06 95 561.5 80.47 80 561.6 55.22 55 561.7 27.35 27 561.8 6.24 6 561.9 0.0 0 //