ACCESSION: MSBNK-RIKEN_NPDepo-NGA05075
RECORD_TITLE: Olitoriside; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Cardanolides

CH$NAME: Olitoriside
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₃₅H₅₂O₁₄
CH$EXACT_MASS: 696.7963
CH$SMILES: C[C@H]1O[C@@H](OC2CC[C@]3(C=O)C4CC[C@]5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19?,20?,21?,22?,23+,24-,26+,27-,28+,29-,30?,31?,32-,33+,34?,35?/m1/s1
CH$LINK: CAS 13289-20-8
CH$LINK: CHEMSPIDER 2823445
CH$LINK: INCHIKEY KQBVSIZPUWODNU-TWBSMWMUSA-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+HCOO]-

PK$SPLASH: splash10-0006-0000004900-f8068ec526eb79453040
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  694.2 1.23 1
  694.3 2.24 2
  694.4 4.37 4
  694.5 8.48 8
  694.6 14.72 14
  694.7 21.94 21
  694.8 28.48 28
  694.9 33.74 33
  695.0 38.64 38
  695.1 44.25 44
  695.2 49.72 49
  695.3 51.67 51
  695.4 46.3 46
  695.5 33.21 33
  695.6 17.12 17
  695.7 4.8 4
  695.8 0.37 0
  740.1 0.54 0
  740.2 1.48 1
  740.3 3.81 3
  740.4 8.07 8
  740.5 14.95 14
  740.6 25.65 25
  740.7 40.62 40
  740.8 57.3 57
  740.9 71.15 71
  741.0 79.88 79
  741.1 85.73 85
  741.2 92.4 92
  741.3 99.43 99
  741.4 100.0 99
  741.5 86.18 86
  741.6 58.23 58
  741.7 26.87 26
  741.8 5.6 5
  741.9 0.0 0
//