MassBank Record: MPR03030



 nodakenin; LC-ESI-ITFT; MS; pos; NIB-0843 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03030
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; pos; NIB-0843
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-0843
COMMENT: NIB-0843(+)nodakeninMS.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 MS 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: RETENTION_TIME 9.781 AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 177.053 771.773 77 177.054 1905.289 190 177.0542 3126.005 312 177.055 3504.258 350 177.0552 2447.982 245 177.056 1333.902 133 177.0562 478.913 48 178.057 329.986 33 178.058 405.745 41 178.0582 302.067 30 187.039 276.702 28 193.048 582.201 58 193.049 1308.631 131 193.0492 2094.952 209 193.050 2239.796 224 193.0502 1513.050 151 193.051 789.153 79 193.0512 260.160 26 194.053 253.391 25 195.063 400.005 40 195.064 1524.354 152 195.0642 3093.953 309 195.065 4733.338 473 195.0652 4607.193 460 195.066 2963.238 296 195.067 1426.081 142 195.0672 462.525 46 196.067 234.305 23 196.068 412.810 41 196.0682 554.828 55 196.069 449.599 45 196.070 269.257 27 229.084 220.928 22 229.085 421.582 42 229.0852 618.611 62 229.086 567.207 57 229.087 353.187 35 247.092 232.399 23 247.093 443.222 44 247.094 1357.022 136 247.0942 4111.659 411 247.095 7300.283 729 247.096 10000.000 999 247.097 8338.929 833 247.098 5004.528 500 247.099 1888.661 189 247.0992 486.917 49 248.097 476.078 48 248.098 945.849 94 248.099 1438.917 144 248.100 1403.320 140 248.101 895.503 89 248.102 420.516 42 409.141 309.687 31 409.143 792.148 79 409.145 2457.309 245 409.146 4814.644 481 409.148 7270.482 726 409.150 7029.828 702 409.152 4461.122 446 409.153 2061.594 206 409.155 527.143 53 410.148 575.232 57 410.150 1089.181 109 410.152 1601.857 160 410.153 1483.518 148 410.155 922.936 92 410.157 402.131 40 411.153 285.312 29 411.155 296.775 30 426.173 293.630 29 426.175 438.560 44 426.177 416.221 42 426.179 261.829 26 431.126 496.412 50 431.128 1101.492 110 431.129 1760.378 176 431.131 1920.256 192 431.133 1304.763 130 431.135 674.887 67 432.132 361.171 36 432.134 445.579 45 432.136 332.983 33 454.204 290.004 29 454.206 433.141 43 454.208 411.146 41 454.210 259.095 26 499.122 258.248 26 499.124 252.570 25 517.130 242.845 24 517.133 357.846 36 517.135 330.150 33 732.846 232.107 23 839.261 218.492 22 839.266 443.709 44 839.271 671.859 67 839.276 636.053 64 839.281 408.772 41 840.275 294.976 29 840.280 252.039 25 //