ACCESSION: MSBNK-RIKEN_NPDepo-NGA03189
RECORD_TITLE: Olitoriside; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-5906000000-32b5e9315b73285babe0
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  85.0 4.47 4
  85.1 6.68 6
  85.2 9.63 9
  85.3 11.22 11
  85.4 9.69 9
  85.5 5.99 5
  94.5 2.68 2
  94.6 4.25 4
  94.7 6.51 6
  94.8 8.27 8
  94.9 8.45 8
  95.0 8.18 8
  95.1 9.79 9
  95.2 12.91 12
  95.3 13.86 13
  95.4 10.39 10
  95.5 5.01 5
  96.3 3.77 3
  96.4 6.12 6
  96.5 8.61 8
  96.6 12.6 12
  96.7 20.63 20
  96.8 33.27 33
  96.9 46.96 46
  97.0 54.73 54
  97.1 50.29 50
  97.2 34.08 34
  97.3 14.8 14
  97.4 2.3 2
  111.9 1.39 1
  112.0 2.53 2
  112.1 7.54 7
  112.2 14.73 14
  112.3 18.29 18
  112.4 16.29 16
  112.5 14.1 14
  112.6 15.3 15
  112.7 15.69 15
  112.8 13.46 13
  112.9 19.16 19
  113.0 44.04 43
  113.1 79.38 79
  113.2 99.19 99
  113.3 87.37 87
  113.4 54.24 54
  113.5 22.58 22
  113.6 6.66 6
  126.5 3.67 3
  126.6 6.58 6
  126.7 10.13 10
  126.8 11.87 11
  126.9 10.12 10
  127.0 6.08 6
  142.9 2.91 2
  143.0 6.14 6
  143.1 11.28 11
  143.2 15.03 15
  143.3 13.82 13
  143.4 8.38 8
  143.5 3.15 3
  322.6 4.83 4
  322.7 6.2 6
  322.8 10.07 10
  322.9 17.71 17
  323.0 26.97 26
  323.1 31.89 31
  323.2 27.7 27
  323.3 16.64 16
  323.4 6.16 6
  324.9 2.56 2
  325.0 5.11 5
  325.1 9.69 9
  325.2 14.16 14
  325.3 14.99 14
  325.4 11.08 11
  325.5 5.45 5
  340.7 3.58 3
  340.8 5.39 5
  340.9 8.65 8
  341.0 16.84 16
  341.1 31.41 31
  341.2 44.53 44
  341.3 44.2 44
  341.4 29.0 28
  341.5 10.82 10
  341.6 1.12 1
  368.7 2.5 2
  368.8 5.49 5
  368.9 9.49 9
  369.0 11.62 11
  369.1 10.28 10
  369.2 6.95 6
  369.3 4.09 4
//