MassBank Record: MPR03025



 nodakenin; LC-ESI-ITFT; MS; pos; NIB-0838 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03025
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; pos; NIB-0838
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-0838
COMMENT: NIB-0838(+)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 9.808 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. 177.054 227.809 23 177.0542 376.304 38 177.055 438.620 44 177.0552 314.170 31 177.056 174.844 17 187.038 104.713 10 187.0382 179.882 18 187.039 234.389 23 187.0392 183.915 18 187.040 108.743 11 193.049 170.414 17 193.0492 270.287 27 193.050 285.908 29 193.0502 190.857 19 195.064 178.011 18 195.0642 376.794 38 195.065 589.340 59 195.0652 604.744 60 195.066 396.514 40 195.067 198.319 20 229.084 158.719 16 229.085 297.890 30 229.0852 432.247 43 229.086 391.784 39 229.087 241.538 24 229.088 103.068 10 247.091 153.805 15 247.092 193.712 19 247.093 307.340 31 247.094 797.995 80 247.0942 2310.719 231 247.095 4074.672 407 247.096 5558.880 555 247.097 4628.360 462 247.098 2760.610 276 247.099 1016.820 102 247.0992 214.145 21 248.097 257.013 26 248.098 506.424 51 248.099 767.685 77 248.100 752.502 75 248.101 479.223 48 248.102 224.792 22 409.136 108.845 11 409.138 258.242 26 409.139 387.041 39 409.141 554.202 55 409.143 1265.348 126 409.145 3648.349 364 409.146 6843.259 684 409.148 10000.000 999 409.150 9218.553 921 409.152 5702.109 570 409.154 2447.377 244 409.155 524.345 52 410.145 131.406 13 410.146 310.385 31 410.148 879.623 88 410.150 1585.729 158 410.152 2229.249 223 410.153 1939.683 194 410.155 1172.647 117 410.157 460.016 46 411.150 146.939 15 411.152 268.500 27 411.153 386.148 39 411.155 353.021 35 411.157 219.739 22 426.171 118.622 12 426.173 222.048 22 426.175 324.069 32 426.177 298.728 30 426.179 184.973 18 428.123 107.230 11 431.126 203.558 20 431.128 435.914 44 431.130 686.847 69 431.131 730.381 73 431.133 486.226 49 431.135 244.431 24 432.132 135.538 14 432.134 163.182 16 432.136 119.577 12 454.204 159.005 16 454.206 233.482 23 454.208 216.369 22 454.210 134.270 13 655.233 133.408 13 655.237 201.256 20 655.240 193.092 19 655.244 123.190 12 839.261 151.808 15 839.266 299.927 30 839.271 445.800 45 839.277 412.981 41 839.282 261.680 26 839.287 122.839 12 840.270 139.794 14 840.276 195.291 20 840.281 166.570 17 //