MassBank Record: MSBNK-Washington_State_Univ-BML00935
ACCESSION: MSBNK-Washington_State_Univ-BML00935
RECORD_TITLE: Solasodine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.202
CH$NAME: Solasodine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H43NO2
CH$EXACT_MASS: 413.32938
CH$SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1
CH$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
CH$LINK: CAS
126-17-0
CH$LINK: CHEMSPIDER
5060
CH$LINK: PUBCHEM
CID:5250
CH$LINK: INCHIKEY
KWVISVAMQJWJSZ-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.831
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 157
MS$FOCUSED_ION: PRECURSOR_M/Z 414.3367
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4j-0910000000-83c702d144b914031b01
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
105.0681 135 343
107.0852 32 81
107.0942 23 58
109.0999 93 236
114.0913 22 56
117.0719 40 102
119.0882 48 122
121.1019 106 269
124.1138 67 170
126.126 84 214
131.0852 70 178
133.0987 83 211
141.0694 26 66
142.0786 49 125
143.0863 57 145
144.0922 22 56
145.1001 143 364
147.1161 209 531
151.112 34 86
157.0998 393 999
159.117 156 397
163.1329 20 51
171.1113 27 69
171.1189 66 168
173.1322 26 66
175.1116 79 201
183.1179 29 74
185.1323 27 69
197.1293 47 119
199.1448 26 66
211.142 50 127
225.159 20 51
253.194 248 630
271.1999 43 109
396.324 186 473
396.3809 20 51
414.3265 67 170
//
system version 2.2.6-SNAPSHOT