MassBank Record: MSBNK-RIKEN_NPDepo-NGA03192
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
//