ACCESSION: MSBNK-RIKEN_NPDepo-NGA05241
RECORD_TITLE: Bovoside A; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HOO]-

PK$SPLASH: splash10-0a4i-0000009000-b27686b2f98b6ef47207
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  604.1 1.76 1
  604.2 3.46 3
  604.3 6.24 6
  604.4 8.39 8
  604.5 9.39 9
  604.6 12.78 12
  604.7 24.66 24
  604.8 45.31 45
  604.9 66.17 66
  605.0 79.64 79
  605.1 87.73 87
  605.2 95.62 95
  605.3 99.87 99
  605.4 89.88 89
  605.5 62.17 62
  605.6 28.01 27
  605.7 4.06 4
//