MassBank Record: MPR02304



 schizandrin; LC-ESI-ITFT; MS2; pos; NIB-0354 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02304
RECORD_TITLE: schizandrin; LC-ESI-ITFT; MS2; pos; NIB-0354
DATE: 2015.11.02 (Created 2015.11.02)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0354
COMMENT: NIB-0354(+)schizandrinMS2.jdx
COMMENT: GOMISHI

CH$NAME: schizandrin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C24H32O7 CH$EXACT_MASS: 432.21480 CH$SMILES: COc(c3)c(OC)c(OC)c(c13)c(c(OC)2)c(cc(OC)c(OC)2)CC(C)(O)C(C)C1 CH$IUPAC: InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3 CH$LINK: CAS 7432-28-2 CH$LINK: KEGG C17064 CH$LINK: NIKKAJI J527.346C
AC$INSTRUMENT: LTQ Orbitrap Elite, ThermoFisher Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V AC$MASS_SPECTROMETRY: COLLISION_GAS He AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 275 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000 AC$CHROMATOGRAPHY: COLUMN_NAME ChromaNik Technologies SunShell C18 (2.1 x 100 mm x 2.6um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 5 (0min) to 100 % (15 min) to 100 % (17 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.25 mL/min AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 433.22 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 315.122 551.372 1 327.156 880.837 1 327.159 1056.345 1 327.161 766.993 1 329.134 870.267 1 329.137 1262.474 1 329.139 1086.202 1 329.142 643.290 1 343.148 755.986 1 343.150 1381.198 1 343.153 1937.651 2 343.156 1678.723 2 343.159 1021.310 1 346.135 1009.256 1 346.138 1396.834 1 346.141 1134.573 1 346.144 683.257 1 348.151 1009.390 1 348.154 1630.726 2 348.157 1733.839 2 348.160 1155.941 1 348.163 588.027 1 357.160 1725.989 2 357.163 5358.487 5 357.166 9223.624 9 357.169 12013.938 11 357.172 9385.809 9 357.175 5531.553 5 357.178 1897.758 2 357.181 599.011 1 358.164 587.653 1 358.167 1919.081 2 358.170 3625.222 3 358.173 5365.658 5 358.176 5248.837 5 358.179 3484.862 3 358.182 1800.244 2 358.184 581.568 1 359.181 585.450 1 361.154 656.946 1 361.157 2246.794 2 361.160 4317.149 4 361.163 6371.011 6 361.166 5871.945 5 361.169 3663.965 3 361.172 1629.869 2 362.166 818.876 1 362.169 803.952 1 373.162 921.756 1 373.165 1293.730 1 373.168 1122.388 1 373.171 661.775 1 384.185 849.604 1 384.188 1771.982 2 384.191 2672.630 2 384.194 2439.906 2 384.198 1513.077 1 384.201 670.746 1 389.193 641.351 1 389.196 736.384 1 389.199 523.026 1 400.175 817.320 1 400.178 3237.070 3 400.181 7853.637 7 400.185 12874.334 12 400.188 14685.712 14 400.192 10368.813 10 400.195 5650.614 5 400.198 1827.664 2 400.202 648.233 1 401.154 853.884 1 401.157 1515.751 1 401.160 1783.822 2 401.164 1408.271 1 401.167 755.239 1 401.183 930.685 1 401.187 2723.809 3 401.190 4676.303 4 401.194 6269.234 6 401.197 5288.219 5 401.201 3237.870 3 401.204 1313.526 1 415.190 12483.019 12 415.193 16045.007 15 415.197 59690.574 55 415.200 231371.703 214 415.204 570119.750 527 415.208 937759.938 866 415.211 1081560.125 999 415.215 767737.188 709 415.218 420120.750 388 415.222 135005.328 125 415.226 47700.844 44 415.229 32951.094 30 415.233 26741.955 25 415.237 11295.504 10 415.240 3741.130 3 415.280 1201.730 1 415.284 806.609 1 415.287 695.318 1 //