ACCESSION: MSBNK-RIKEN_NPDepo-NGA03407
RECORD_TITLE: Bovoside A; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0000090000-932afd8b7f5941a9c580
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  364.8 1.75 1
  364.9 2.95 2
  365.0 4.32 4
  365.1 5.57 5
  365.2 6.48 6
  365.3 6.74 6
  365.4 5.87 5
  365.5 3.81 3
  365.6 1.47 1
  560.3 0.81 0
  560.4 2.02 2
  560.5 4.43 4
  560.6 8.13 8
  560.7 13.65 13
  560.8 22.76 22
  560.9 37.49 37
  561.0 57.17 57
  561.1 77.42 77
  561.2 92.91 92
  561.3 100.0 99
  561.4 95.95 95
  561.5 78.77 78
  561.6 51.08 51
  561.7 22.31 22
  561.8 2.92 2
//