MassBank Record: MPR03029



 nodakenin; LC-ESI-ITFT; MS; pos; NIB-0842 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03029
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; pos; NIB-0842
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-0842
COMMENT: NIB-0842(+)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 9.775 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. 177.053 731.672 73 177.054 1706.772 171 177.0542 2760.031 276 177.055 2972.882 297 177.0552 2027.390 203 177.056 1076.897 108 177.0562 383.348 38 178.057 302.448 30 178.058 364.007 36 187.039 317.256 32 193.047 270.847 27 193.048 1062.043 106 193.049 2213.439 221 193.0492 3443.568 344 193.050 3447.126 344 193.0502 2245.791 224 193.051 1111.733 111 193.0512 361.760 36 194.052 284.975 28 194.053 369.666 37 194.0532 287.688 29 195.063 408.749 41 195.064 1493.097 149 195.0642 2879.863 288 195.065 4240.778 424 195.0652 3883.164 388 195.066 2438.071 244 195.067 1099.221 110 195.0672 361.809 36 196.068 379.605 38 196.0682 481.556 48 196.069 368.669 37 229.084 281.603 28 229.085 512.159 51 229.086 720.203 72 229.0862 622.355 62 229.087 379.226 38 247.093 474.239 47 247.094 1510.589 151 247.0942 4386.974 438 247.095 7569.156 756 247.096 10000.000 999 247.097 7975.824 797 247.098 4729.424 472 247.099 1626.491 162 247.0992 425.345 42 248.097 521.908 52 248.098 997.337 100 248.099 1475.514 147 248.100 1375.091 137 248.101 861.414 86 248.102 383.003 38 409.141 364.752 36 409.143 961.778 96 409.145 2849.417 285 409.146 5378.398 537 409.148 7907.709 790 409.150 7331.710 732 409.152 4568.641 456 409.154 1991.921 199 409.155 472.860 47 410.148 648.585 65 410.150 1194.805 119 410.152 1718.815 172 410.154 1540.560 154 410.155 946.113 95 410.157 392.091 39 411.153 289.078 29 411.155 283.756 28 426.173 362.613 36 426.175 529.415 53 426.177 485.271 48 426.179 300.897 30 431.126 501.247 50 431.128 1055.167 105 431.130 1654.872 165 431.132 1733.607 173 431.133 1147.961 115 431.135 572.548 57 432.132 343.085 34 432.134 412.034 41 432.136 301.555 30 454.204 273.471 27 454.206 396.471 40 454.208 358.120 36 499.122 374.736 37 499.125 351.387 35 517.131 387.556 39 517.133 556.194 56 517.136 494.820 49 517.138 304.253 30 732.842 386.559 39 732.846 443.600 44 732.851 316.989 32 733.343 271.563 27 733.348 331.787 33 839.266 345.097 34 839.271 504.702 50 839.277 455.869 46 839.282 287.400 29 //