MassBank Record: MPR03026



 nodakenin; LC-ESI-ITFT; MS; pos; NIB-0839 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03026
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; pos; NIB-0839
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-0839
COMMENT: NIB-0839(+)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 9.789 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. 177.054 444.435 44 177.0542 774.470 77 177.055 1023.286 102 177.0552 818.437 82 177.056 490.360 49 177.0562 196.774 20 187.038 231.695 23 187.039 336.039 34 187.0392 301.297 30 187.040 187.286 19 193.049 206.851 21 193.0492 345.322 34 193.050 418.219 42 193.0502 307.303 31 193.051 173.581 17 195.064 274.369 27 195.0642 709.486 71 195.065 1170.098 117 195.0652 1373.019 137 195.066 984.858 98 195.0662 545.814 55 195.067 183.968 18 229.084 199.855 20 229.085 423.924 42 229.0852 663.480 66 229.086 689.173 69 229.087 452.350 45 229.088 224.970 22 247.090 306.397 31 247.091 444.443 44 247.092 480.387 48 247.093 507.073 51 247.094 1122.785 112 247.0942 3477.795 347 247.095 6720.952 671 247.096 10000.000 999 247.097 9445.353 944 247.098 5916.197 591 247.0982 2664.254 266 247.099 665.360 66 248.097 392.049 39 248.098 883.280 88 248.099 1413.361 141 248.100 1563.053 156 248.101 1069.801 107 248.102 560.184 56 409.136 187.925 19 409.137 305.245 30 409.139 407.468 41 409.141 467.417 47 409.143 905.485 90 409.145 2616.055 261 409.146 5416.553 541 409.148 8420.820 841 409.150 8749.651 874 409.152 5737.956 573 409.153 2826.886 282 409.155 693.980 69 410.146 212.558 21 410.148 607.522 61 410.150 1205.703 120 410.152 1838.150 184 410.153 1829.485 183 410.155 1169.065 117 410.157 551.209 55 411.151 185.020 18 411.153 289.462 29 411.155 321.867 32 411.157 228.300 23 426.173 301.741 30 426.175 464.961 46 426.177 470.566 47 426.178 303.181 30 431.126 299.917 30 431.128 719.103 72 431.130 1174.121 117 431.131 1374.428 137 431.133 977.102 98 431.135 528.485 53 432.132 225.268 23 432.134 291.348 29 432.136 227.982 23 454.204 282.818 28 454.206 433.973 43 454.208 436.605 44 454.210 281.232 28 732.838 210.997 21 732.842 355.242 35 732.847 440.788 44 732.851 333.142 33 732.855 194.159 19 733.343 258.418 26 733.348 329.250 33 733.352 256.539 26 839.266 281.460 28 839.271 427.058 43 839.277 408.940 41 839.282 262.701 26 840.276 206.875 21 840.281 183.226 18 //