ACCESSION: MSBNK-RIKEN_NPDepo-NGA03191
RECORD_TITLE: Olitoriside; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0aor-0119200000-6492fbb48c80f4d52bd1
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  112.1 2.43 2
  112.2 5.61 5
  112.3 12.71 12
  112.4 23.14 23
  112.5 35.9 35
  112.6 49.1 49
  112.7 57.05 56
  112.8 53.59 53
  112.9 40.96 40
  274.5 1.04 1
  274.6 2.18 2
  274.7 12.16 12
  274.8 32.94 32
  274.9 53.76 53
  275.0 58.72 58
  275.1 43.96 43
  275.2 21.81 21
  275.3 7.37 7
  323.0 7.85 7
  323.1 8.79 8
  323.2 13.54 13
  323.3 18.94 18
  323.4 18.88 18
  323.5 12.49 12
  323.6 5.28 5
  340.4 2.61 2
  340.5 3.84 3
  340.6 8.22 8
  340.7 16.89 16
  340.8 27.25 27
  340.9 33.97 33
  341.0 34.46 34
  341.1 31.06 31
  341.2 26.48 26
  341.3 20.49 20
  341.4 12.74 12
  341.5 5.76 5
  351.0 4.75 4
  351.1 6.94 6
  351.2 10.92 10
  351.3 13.72 13
  351.4 12.48 12
  351.5 8.02 8
  351.6 3.91 3
  358.4 3.51 3
  358.5 5.13 5
  358.6 9.39 9
  358.7 17.24 17
  358.8 26.22 26
  358.9 33.59 33
  359.0 41.58 41
  359.1 54.19 54
  359.2 67.16 67
  359.3 68.08 68
  359.4 50.69 50
  359.5 24.36 24
  359.6 4.72 4
  368.4 2.01 2
  368.5 3.33 3
  368.6 11.96 11
  368.7 29.78 29
  368.8 50.6 50
  368.9 64.05 63
  369.0 66.51 66
  369.1 63.59 63
  369.2 60.02 59
  369.3 52.81 52
  369.4 38.01 37
  369.5 19.43 19
  369.6 5.56 5
  386.6 1.89 1
  386.7 4.5 4
  386.8 13.6 13
  386.9 28.02 27
  387.0 41.28 41
  387.1 49.81 49
  387.2 56.67 56
  387.3 61.98 61
  387.4 57.52 57
  387.5 38.83 38
  387.6 15.56 15
  387.7 2.15 2
  404.4 3.91 3
  404.5 6.92 6
  404.6 12.2 12
  404.7 17.87 17
  404.8 28.41 28
  404.9 55.24 55
  405.0 87.62 87
  405.1 99.44 99
  405.2 76.38 76
  405.3 36.12 36
  405.4 7.49 7
  697.0 3.71 3
  697.1 5.98 5
  697.2 9.32 9
  697.3 11.7 11
  697.4 11.0 10
  697.5 7.56 7
//