ACCESSION: MSBNK-RIKEN_NPDepo-NGA03190
RECORD_TITLE: Olitoriside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-3609000000-5e6b80c57aebf320723b
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  68.5 4.0 3
  68.6 6.81 6
  68.7 9.51 9
  68.8 9.87 9
  68.9 7.4 7
  69.0 4.12 4
  94.7 3.17 3
  94.8 7.21 7
  94.9 14.73 14
  95.0 23.62 23
  95.1 29.5 29
  95.2 27.99 27
  95.3 19.07 19
  95.4 8.38 8
  96.6 2.83 2
  96.7 5.89 5
  96.8 12.94 12
  96.9 22.59 22
  97.0 31.35 31
  97.1 34.75 34
  97.2 29.93 29
  97.3 19.03 19
  97.4 8.29 8
  97.5 2.46 2
  112.3 0.23 0
  112.4 2.28 2
  112.5 10.13 10
  112.6 32.82 32
  112.7 67.21 67
  112.8 95.15 95
  112.9 98.09 97
  113.0 78.06 77
  113.1 53.27 53
  113.2 35.4 35
  113.3 22.53 22
  113.4 11.38 11
  113.5 3.7 3
  114.9 4.04 4
  115.0 8.81 8
  115.1 18.75 18
  115.2 29.14 29
  115.3 31.58 31
  115.4 23.09 23
  115.5 10.3 10
  115.6 2.01 2
  154.5 3.11 3
  154.6 4.58 4
  154.7 7.7 7
  154.8 10.83 10
  154.9 11.1 11
  155.0 8.01 8
  208.5 3.86 3
  208.6 6.74 6
  208.7 11.27 11
  208.8 15.03 15
  208.9 14.69 14
  209.0 10.02 10
  209.1 4.67 4
  322.6 2.32 2
  322.7 3.32 3
  322.8 7.88 7
  322.9 18.87 18
  323.0 34.44 34
  323.1 44.69 44
  323.2 39.78 39
  323.3 22.4 22
  323.4 5.91 5
  340.5 1.06 1
  340.6 5.02 5
  340.7 20.34 20
  340.8 44.6 44
  340.9 61.94 61
  341.0 57.39 57
  341.1 34.55 34
  341.2 11.81 11
  358.1 1.1 1
  358.2 3.61 3
  358.3 11.76 11
  358.4 25.1 25
  358.5 35.93 35
  358.6 35.37 35
  368.8 4.45 4
  368.9 8.13 8
  369.0 18.85 18
  369.1 35.36 35
  369.2 51.71 51
  369.3 58.72 58
  369.4 50.48 50
  369.5 31.23 31
  369.6 12.65 12
  369.7 2.84 2
  386.8 0.52 0
  386.9 2.59 2
  387.0 10.93 10
  387.1 28.16 28
  387.2 47.96 47
  387.3 56.31 56
  387.4 45.42 45
  387.5 23.51 23
  387.6 5.88 5
  404.3 2.29 2
  404.4 4.01 4
  404.5 8.01 8
  404.6 12.48 12
  404.7 13.83 13
  404.8 10.64 10
  404.9 5.56 5
//