MassBank Record: MPR03043



 nodakenin; LC-ESI-ITFT; MS; neg; NIB-0836 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03043
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; neg; NIB-0836
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-0836
COMMENT: NIB-0836(-)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 9.78 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 74.144 7 161.025 79.451 8 191.034 81.654 8 191.035 102.794 10 191.0352 82.758 8 193.048 78.761 8 193.049 247.130 25 193.0492 461.598 46 193.050 674.428 67 193.051 633.107 63 193.0512 404.999 40 193.052 193.305 19 193.0522 57.524 6 194.053 61.717 6 194.054 70.067 7 205.014 74.993 7 205.015 72.774 7 227.069 61.395 6 227.070 148.896 15 227.0702 243.659 24 227.071 302.068 30 227.072 235.980 24 227.073 140.691 14 407.131 101.363 10 407.133 162.934 16 407.135 198.206 20 407.136 156.178 16 407.138 94.595 9 443.105 67.680 7 443.107 201.214 20 443.109 375.238 37 443.111 553.591 55 443.113 537.823 54 443.115 351.503 35 443.117 176.258 18 444.112 76.292 8 444.114 117.369 12 444.116 128.113 13 444.118 91.355 9 445.104 72.878 7 445.106 125.386 13 445.108 170.050 17 445.110 148.470 15 445.112 94.825 9 453.127 168.030 17 453.130 633.150 63 453.132 2097.894 210 453.134 5124.247 512 453.136 8415.733 841 453.138 10000.000 999 453.140 7340.129 733 453.142 4177.284 417 453.144 1402.836 140 453.146 398.912 40 453.148 93.525 9 454.133 126.501 13 454.135 557.250 56 454.138 1296.729 130 454.140 2089.624 209 454.142 2326.858 232 454.144 1642.241 164 454.146 915.231 91 454.148 330.515 33 454.150 112.435 11 455.140 130.107 13 455.142 254.289 25 455.144 384.166 38 455.146 412.410 41 455.148 296.057 30 455.150 169.990 17 455.152 61.052 6 456.148 59.766 6 515.112 124.377 12 515.115 243.284 24 515.117 368.460 37 515.120 385.543 39 515.122 267.557 27 515.125 147.446 15 516.119 71.507 7 516.122 98.722 10 516.124 89.836 9 516.127 58.009 6 601.190 79.259 8 601.193 85.166 9 601.196 61.317 6 691.185 82.046 8 691.189 82.008 8 705.194 58.430 6 705.198 101.213 10 705.202 139.501 14 705.206 125.017 12 705.210 79.909 8 861.272 98.275 10 861.277 154.574 15 861.283 173.836 17 861.288 126.649 13 861.293 73.203 7 862.279 58.471 6 862.284 80.023 8 862.289 71.177 7 //