ACCESSION: MSBNK-RIKEN_NPDepo-NGA05076
RECORD_TITLE: Olitoriside; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0000009400-502384a1ec91ab6bd9ba
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  694.1 1.5 1
  694.2 3.13 3
  694.3 6.17 6
  694.4 10.6 10
  694.5 16.07 16
  694.6 23.0 22
  694.7 33.55 33
  694.8 49.88 49
  694.9 70.27 70
  695.0 88.39 88
  695.1 98.31 98
  695.2 100.0 99
  695.3 97.03 96
  695.4 88.94 88
  695.5 70.79 70
  695.6 42.63 42
  695.7 14.67 14
  695.8 0.05 0
  740.2 2.57 2
  740.3 4.17 4
  740.4 6.75 6
  740.5 9.81 9
  740.6 12.86 12
  740.7 16.37 16
  740.8 21.56 21
  740.9 29.06 29
  741.0 37.59 37
  741.1 44.51 44
  741.2 48.47 48
  741.3 50.02 49
  741.4 48.36 48
  741.5 40.35 40
  741.6 25.55 25
  741.7 9.77 9
  741.8 0.52 0
//