ACCESSION: MSBNK-RIKEN_NPDepo-NGA03405
RECORD_TITLE: Bovoside A; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Cardanolides

CH$NAME: Bovoside A
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₃₁H₄₄O₉
CH$EXACT_MASS: 560.6909
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: CHEMSPIDER 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$SPLASH: splash10-03di-0000090000-777390f6b8eb796c9225
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  560.3 1.04 1
  560.4 2.5 2
  560.5 4.95 4
  560.6 8.65 8
  560.7 14.52 14
  560.8 24.65 24
  560.9 41.13 41
  561.0 62.88 62
  561.1 83.97 83
  561.2 97.22 97
  561.3 100.0 99
  561.4 94.13 94
  561.5 80.26 80
  561.6 57.45 57
  561.7 29.72 29
  561.8 7.13 7
  561.9 0.0 0
//