ACCESSION: MSBNK-RIKEN_NPDepo-NGA05078
RECORD_TITLE: Olitoriside; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0002-0214029000-2e4ecb37c393fe34234b
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  100.3 1.39 1
  100.4 2.29 2
  100.5 3.68 3
  100.6 5.27 5
  100.7 6.51 6
  100.8 6.92 6
  100.9 6.3 6
  101.0 4.83 4
  101.1 3.01 3
  112.4 1.31 1
  112.5 2.33 2
  112.6 3.97 3
  112.7 5.87 5
  112.8 7.24 7
  112.9 7.36 7
  113.0 6.06 6
  113.1 3.92 3
  113.2 1.85 1
  160.2 1.08 1
  160.3 1.92 1
  160.4 3.76 3
  160.5 6.81 6
  160.6 10.6 10
  160.7 14.53 14
  160.8 18.63 18
  160.9 23.43 23
  161.0 28.01 27
  161.1 28.92 28
  161.2 23.12 23
  161.3 12.45 12
  161.4 2.91 2
  220.5 2.5 2
  220.6 3.53 3
  220.7 4.97 4
  220.8 6.45 6
  220.9 7.08 7
  221.0 6.13 6
  221.1 3.93 3
  221.2 1.69 1
  246.3 1.52 1
  246.4 2.98 2
  246.5 5.95 5
  246.6 10.65 10
  246.7 15.8 15
  246.8 19.1 19
  246.9 19.1 19
  247.0 16.44 16
  247.1 12.83 12
  247.2 9.4 9
  247.3 6.37 6
  247.4 3.79 3
  247.5 1.99 1
  384.3 1.39 1
  384.4 3.24 3
  384.5 7.76 7
  384.6 15.93 15
  384.7 27.21 27
  384.8 39.31 39
  384.9 49.69 49
  385.0 58.29 58
  385.1 66.84 66
  385.2 72.75 72
  385.3 67.36 67
  385.4 46.36 46
  385.5 19.11 19
  385.6 1.44 1
  532.3 1.42 1
  532.4 2.69 2
  532.5 6.0 5
  532.6 11.36 11
  532.7 16.99 16
  532.8 21.32 21
  532.9 24.79 24
  533.0 28.22 28
  533.1 30.33 30
  533.2 28.81 28
  533.3 23.23 23
  533.4 15.47 15
  533.5 8.3 8
  533.6 2.86 2
  694.1 1.07 1
  694.2 2.16 2
  694.3 4.79 4
  694.4 10.17 10
  694.5 18.62 18
  694.6 29.04 29
  694.7 40.44 40
  694.8 53.48 53
  694.9 69.15 69
  695.0 85.13 85
  695.1 96.0 95
  695.2 99.7 99
  695.3 100.0 99
  695.4 97.42 97
  695.5 83.75 83
  695.6 54.33 54
  695.7 20.32 20
  695.8 0.74 0
//