ACCESSION: MSBNK-RIKEN_NPDepo-NGA03192
RECORD_TITLE: Olitoriside; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
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 POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0pb9-0119700000-bb40c43a0781a13b2ee8
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  112.8 4.35 4
  112.9 5.7 5
  113.0 10.21 10
  113.1 16.59 16
  113.2 20.68 20
  113.3 19.23 19
  113.4 13.14 13
  113.5 6.36 6
  274.5 0.53 0
  274.6 2.24 2
  274.7 8.96 8
  274.8 19.38 19
  274.9 26.82 26
  275.0 24.69 24
  275.1 14.53 14
  275.2 4.48 4
  340.9 4.97 4
  341.0 6.23 6
  341.1 8.16 8
  341.2 11.75 11
  341.3 15.85 15
  341.4 16.93 16
  341.5 12.91 12
  341.6 6.27 6
  358.6 4.36 4
  358.7 6.09 6
  358.8 9.54 9
  358.9 15.32 15
  359.0 21.66 21
  359.1 25.34 25
  359.2 24.28 24
  359.3 18.93 18
  359.4 11.62 11
  359.5 5.25 5
  368.5 2.22 2
  368.6 5.62 5
  368.7 11.46 11
  368.8 19.12 19
  368.9 27.22 27
  369.0 32.98 32
  369.1 32.69 32
  369.2 24.99 24
  369.3 13.47 13
  369.4 4.08 4
  386.7 0.32 0
  386.8 1.57 1
  386.9 8.35 8
  387.0 23.87 23
  387.1 41.76 41
  387.2 48.81 48
  387.3 38.15 38
  387.4 18.09 18
  387.5 2.88 2
  404.5 2.36 2
  404.6 6.69 6
  404.7 23.57 23
  404.8 53.77 53
  404.9 85.9 85
  405.0 99.64 99
  405.1 85.89 85
  405.2 57.89 57
  405.3 35.45 35
  405.4 23.9 23
  405.5 16.05 16
  405.6 7.8 7
  405.7 1.92 1
  696.6 2.93 2
  696.7 6.39 6
  696.8 10.79 10
  696.9 13.94 13
  697.0 13.75 13
  697.1 10.25 10
  697.2 5.75 5
//