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
//