MassBank Record: MSBNK-RIKEN_NPDepo-NGA03191
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
//
system version 2.2.6-SNAPSHOT