MassBank Record: MSBNK-RIKEN-PR100369
ACCESSION: MSBNK-RIKEN-PR100369
RECORD_TITLE: Solasodine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: Solasodine
CH$NAME: Salasodine
CH$NAME: Solancarpidine
CH$NAME: Purapuridine
CH$NAME: Solasod-5-en-3beta-ol
CH$COMPOUND_CLASS: Sterol Lipids; Sterols
CH$FORMULA: C27H43NO2
CH$EXACT_MASS: 413.32938
CH$SMILES: C(C1)[C@H](CN[C@@](O6)1[C@@H](C)[C@@]([C@]6([H])2)([H])[C@](C5)(C)[C@@]([C@]([C@@](C5)([H])3)([H])CC=C(C4)[C@]3(C)CC[C@@H]4O)([H])C2)C
CH$IUPAC: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
CH$LINK: CAS
126-17-0
CH$LINK: CHEMSPIDER
391288
CH$LINK: KEGG
C10822
CH$LINK: KNAPSACK
C00002264
CH$LINK: LIPIDBANK
SST0119
CH$LINK: LIPIDMAPS
LMST01150004
CH$LINK: PUBCHEM
CID:442985
CH$LINK: INCHIKEY
KWVISVAMQJWJSZ-VKROHFNGSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 414.33716
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01ot-9700200000-14433216c78ed70e90aa
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
69.0403 1.734 85
70.0179 2.133 104
79.0258 6.586 321
81.5284 1.89 92
90.5279 5.705 278
99.5200 20.49 999
100.0217 1.663 81
100.5161 3.862 188
105.0773 7.25 353
111.0279 8.217 401
112.0221 2.594 126
121.0744 5.874 286
175.0376 3.448 168
399.0752 1.995 97
414.1088 6.655 324
414.1886 4.692 229
//