MassBank Record: NGA05242



 Bovoside A; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA05242
RECORD_TITLE: Bovoside A; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HOO]-
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HOO]-
PK$SPLASH: splash10-0a4i-0000009000-c0ffb41fc4e2fa3d329a PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 604.3 0.68 0 604.4 3.1 3 604.5 9.26 9 604.6 19.0 18 604.7 31.0 30 604.8 46.4 46 604.9 65.66 65 605.0 84.1 84 605.1 95.52 95 605.2 99.71 99 605.3 100.0 99 605.4 93.86 93 605.5 74.32 74 605.6 42.86 42 605.7 12.94 12 605.8 0.23 0 //