MassBank Record: MPR03041



 nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0844 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03041
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0844
DATE: 2016.07.27 (Created 2016.07.27)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0844
COMMENT: NIB-0844(+)nodakeninMS2.jdx
COMMENT: KYOUKATSU

CH$NAME: nodakenin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C20H24O9 CH$EXACT_MASS: 408.14203 CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C)(C)[C@@]([H])(C2)Oc(c3)c(cc(C=4)c(OC(=O)C4)3)2 CH$IUPAC: InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1 CH$LINK: CAS 495-31-8 CH$LINK: KEGG C09279 CH$LINK: NIKKAJI J10.620H
AC$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 230 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 155 to 2000 AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Kinetex C18 (2.1 x 150 mm x 2.6um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 2% (0 min) to 2 % (2 min) to 98 % (18 min) to 98 % (23 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 409.15 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 98 PK$PEAK: m/z int. rel.int. 127.017 0.495 1 140.985 0.267 1 143.842 0.280 1 145.057 1.928 1 155.178 0.199 1 156.021 0.414 1 159.190 0.788 1 162.935 0.253 1 165.585 0.193 1 167.256 0.387 1 175.004 2.786 1 177.226 0.479 1 181.036 0.792 1 183.111 0.716 1 185.213 1.553 1 187.078 8.657 1 188.164 0.445 1 189.077 0.758 1 191.025 0.521 1 193.003 0.275 1 195.068 0.405 1 199.057 0.214 1 200.032 0.184 1 201.224 3.664 1 203.115 0.578 1 207.077 0.793 1 209.085 0.647 1 211.025 0.380 1 213.066 1.412 1 217.919 0.193 1 227.253 1.458 1 229.078 214.546 21 230.199 0.601 1 235.658 0.611 1 239.055 1.391 1 240.332 0.405 1 241.185 0.284 1 247.085 10000.000 999 248.330 5.230 1 248.939 2.255 1 250.078 0.904 1 251.220 0.491 1 255.183 0.885 1 256.418 0.221 1 259.237 1.317 1 262.213 0.546 1 262.957 0.182 1 264.017 0.332 1 269.264 0.476 1 271.168 1.260 1 275.219 0.500 1 277.405 1.017 1 288.154 0.923 1 289.174 7.941 1 289.909 0.519 1 291.282 0.425 1 300.185 0.311 1 301.215 0.176 1 304.261 0.347 1 307.212 0.212 1 308.436 0.523 1 309.060 0.510 1 312.315 0.811 1 313.220 1.461 1 318.278 0.489 1 321.955 0.537 1 323.365 0.454 1 324.217 0.772 1 331.347 1.123 1 332.268 1.138 1 335.197 0.170 1 343.215 0.335 1 345.324 0.474 1 346.054 0.195 1 347.790 0.416 1 349.125 0.759 1 350.180 0.949 1 355.097 0.687 1 359.172 0.178 1 361.462 1.456 1 363.368 2.747 1 365.084 1.445 1 366.144 0.905 1 367.171 0.231 1 372.252 0.859 1 373.193 0.719 1 374.111 0.353 1 376.179 0.218 1 377.207 1.255 1 381.324 1.162 1 384.747 0.807 1 386.110 0.599 1 390.162 2.738 1 391.234 17.144 2 392.285 1.692 1 394.130 0.317 1 400.048 1.189 1 402.687 1.011 1 //