MassBank Record: MPR03044



 nodakenin; LC-ESI-ITFT; MS; neg; NIB-0837 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03044
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; neg; NIB-0837
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-0837
COMMENT: NIB-0837(-)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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V AC$MASS_SPECTROMETRY: COLLISION_GAS He AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 230 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000 AC$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 9.73 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. 161.024 100.640 10 161.0242 123.427 12 161.025 98.114 10 191.034 150.689 15 191.035 200.208 20 191.0352 170.119 17 191.036 106.328 11 193.049 162.978 16 193.0492 369.713 37 193.050 592.994 59 193.0502 669.456 67 193.051 482.268 48 193.052 275.255 27 193.0522 99.704 10 217.107 105.914 11 217.108 116.446 12 227.070 129.918 13 227.0702 216.498 22 227.071 278.207 28 227.072 228.628 23 227.0722 141.119 14 341.101 123.630 12 341.102 174.930 17 341.103 165.789 17 341.105 110.093 11 389.122 170.246 17 389.123 237.887 24 389.125 222.377 22 389.126 146.476 15 407.131 152.817 15 407.133 242.813 24 407.135 286.872 29 407.136 218.816 22 407.138 130.885 13 443.107 160.725 16 443.109 294.140 29 443.111 429.651 43 443.113 423.004 42 443.115 283.219 28 443.117 148.681 15 444.114 111.752 11 444.116 109.550 11 445.106 102.778 10 445.108 129.950 13 445.110 107.602 11 453.129 467.407 47 453.131 2299.852 230 453.133 5416.290 541 453.135 8764.470 876 453.137 10000.000 999 453.139 7277.504 727 453.141 4211.386 421 453.143 1607.778 161 453.145 559.995 56 453.148 142.560 14 454.136 335.359 34 454.138 1028.781 103 454.140 1749.751 175 454.142 2282.867 228 454.144 1840.522 184 454.146 1119.312 112 454.148 457.027 46 454.150 160.717 16 455.140 120.382 12 455.142 239.885 24 455.144 364.916 36 455.146 400.021 40 455.148 293.627 29 455.150 173.019 17 515.112 186.801 19 515.115 361.231 36 515.117 543.688 54 515.120 560.404 56 515.122 386.451 39 515.125 213.040 21 516.119 112.147 11 516.122 150.027 15 516.124 130.938 13 533.164 98.332 10 533.167 109.132 11 691.178 108.823 11 691.182 197.878 20 691.186 285.753 29 691.190 272.158 27 691.194 178.078 18 692.189 115.795 12 692.193 103.776 10 705.198 119.385 12 705.202 166.967 17 705.206 150.860 15 723.342 136.659 14 723.347 127.138 13 730.828 108.311 11 730.832 122.884 12 769.345 107.667 11 769.350 129.548 13 769.354 99.792 10 861.277 151.387 15 861.283 167.060 17 861.288 119.470 12 //