ACCESSION: MSBNK-RIKEN_NPDepo-NGA05240
RECORD_TITLE: Bovoside A; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0pb9-0000049000-cbead958b09785591be7
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  558.6 3.97 3
  558.7 5.48 5
  558.8 11.15 11
  558.9 22.45 22
  559.0 35.43 35
  559.1 43.43 43
  559.2 44.67 44
  559.3 43.25 43
  559.4 41.25 41
  559.5 35.11 35
  559.6 22.8 22
  559.7 9.52 9
  559.8 2.01 2
  604.3 0.0 0
  604.4 2.63 2
  604.5 13.2 13
  604.6 34.13 34
  604.7 62.46 62
  604.8 85.53 85
  604.9 88.68 88
  605.0 71.14 71
  605.1 51.18 51
  605.2 46.56 46
  605.3 52.26 52
  605.4 48.66 48
  605.5 29.64 29
  605.6 9.08 9
//