ACCESSION: MSBNK-RIKEN_NPDepo-NGA05077
RECORD_TITLE: Olitoriside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0002-0000009000-c53d76a90456b5deb0ea
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  384.5 1.68 1
  384.6 2.46 2
  384.7 3.76 3
  384.8 5.65 5
  384.9 7.56 7
  385.0 8.37 8
  385.1 7.32 7
  385.2 4.85 4
  385.3 2.25 2
  532.7 2.23 2
  532.8 2.99 2
  532.9 4.15 4
  533.0 5.62 5
  533.1 6.8 6
  533.2 7.09 7
  533.3 6.54 6
  533.4 5.45 5
  533.5 3.96 3
  533.6 2.3 2
  694.1 1.46 1
  694.2 2.7 2
  694.3 4.74 4
  694.4 8.35 8
  694.5 14.86 14
  694.6 25.48 25
  694.7 39.84 39
  694.8 54.99 54
  694.9 67.46 67
  695.0 76.81 76
  695.1 85.46 85
  695.2 94.33 94
  695.3 100.0 99
  695.4 96.52 96
  695.5 79.75 79
  695.6 51.95 51
  695.7 22.81 22
  695.8 3.45 3
  695.9 0.0 0
  740.4 1.4 1
  740.5 2.28 2
  740.6 3.72 3
  740.7 5.55 5
  740.8 7.11 7
  740.9 8.05 8
  741.0 9.06 9
  741.1 10.94 10
  741.2 12.68 12
  741.3 11.95 11
  741.4 8.02 8
  741.5 3.13 3
//