MassBank Record: MPR03028



 nodakenin; LC-ESI-ITFT; MS; pos; NIB-0841 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03028
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; pos; NIB-0841
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-0841
COMMENT: NIB-0841(+)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. 177.053 337.921 34 177.054 1073.731 107 177.0542 1826.403 182 177.055 2327.487 233 177.0552 1786.795 179 177.056 1050.798 105 177.0562 388.126 39 178.058 252.721 25 178.0582 224.084 22 187.038 264.447 26 187.039 380.998 38 187.0392 337.970 34 187.040 208.938 21 193.048 309.815 31 193.049 818.667 82 193.0492 1359.504 136 193.050 1623.875 162 193.0502 1179.854 118 193.051 660.289 66 193.0512 219.850 22 195.064 714.794 71 195.0642 1703.545 170 195.065 2765.642 276 195.0652 3102.569 310 195.066 2155.048 215 195.067 1159.138 116 195.0672 375.734 38 196.068 222.499 22 196.0682 329.531 33 196.069 306.029 31 229.084 219.502 22 229.085 459.535 46 229.0852 716.419 72 229.086 733.982 73 229.087 478.250 48 229.088 235.068 23 247.091 324.718 32 247.092 389.498 39 247.093 481.112 48 247.094 1162.239 116 247.0942 3570.824 357 247.095 6794.579 679 247.096 10000.000 999 247.097 9284.342 928 247.098 5779.411 577 247.099 2545.607 254 247.0992 628.486 63 248.097 381.544 38 248.098 853.436 85 248.099 1364.074 136 248.100 1506.300 150 248.101 1032.334 103 248.102 542.007 54 409.137 252.655 25 409.139 377.766 38 409.141 464.394 46 409.143 969.756 97 409.144 2873.606 287 409.146 6032.484 603 409.148 9432.711 942 409.150 9905.039 990 409.152 6550.931 654 409.153 3270.071 327 409.155 837.446 84 410.146 237.185 24 410.148 698.359 70 410.150 1400.427 140 410.152 2146.389 214 410.153 2153.571 215 410.155 1384.785 138 410.157 661.107 66 411.151 204.508 20 411.153 319.695 32 411.155 346.094 35 411.157 238.565 24 426.173 347.855 35 426.175 539.451 54 426.177 551.528 55 426.178 357.772 36 431.126 409.001 41 431.128 999.304 100 431.129 1639.733 164 431.131 1935.214 193 431.133 1387.313 139 431.135 758.349 76 431.137 216.815 22 432.132 316.649 32 432.134 417.876 42 432.136 334.509 33 432.138 196.786 20 454.204 316.526 32 454.206 492.298 49 454.208 504.192 50 454.210 327.737 33 839.266 389.092 39 839.271 603.944 60 839.276 596.458 60 839.281 388.864 39 840.276 267.672 27 840.281 243.204 24 //