MassBank Record: MPR03031

Mass Spectrum

Chemical Structure

ACCESSION: MPR03031
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; pos; NIB-0844
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-0844
COMMENT: NIB-0844(+)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 9.803
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.
  177.053 521.771 52
  177.054 1864.448 186
  177.0542 3330.207 333
  177.055 4498.761 449
  177.0552 3671.937 367
  177.056 2220.393 222
  177.0562 899.965 90
  177.057 346.442 35
  178.057 333.796 33
  178.058 494.007 49
  178.0582 451.698 45
  178.059 284.991 28
  187.039 269.415 27
  193.048 736.286 74
  193.049 2242.300 224
  193.0492 3827.428 382
  193.050 4865.914 486
  193.0502 3721.565 372
  193.051 2182.260 218
  193.0512 769.788 77
  193.052 273.474 27
  194.052 310.038 31
  194.053 478.994 48
  194.0532 469.081 47
  194.054 301.062 30
  195.063 266.845 27
  195.064 1162.115 116
  195.0642 3010.697 301
  195.065 4995.697 499
  195.0652 5836.047 583
  195.066 4184.651 418
  195.067 2327.452 233
  195.0672 787.492 79
  195.068 298.640 30
  196.068 394.008 39
  196.0682 603.518 60
  196.069 587.075 59
  196.070 378.487 38
  229.085 346.035 35
  229.0852 554.504 55
  229.086 600.082 60
  229.087 406.476 41
  247.093 305.582 31
  247.094 801.580 80
  247.0942 2547.760 255
  247.095 5180.773 518
  247.096 7982.580 797
  247.097 7977.567 797
  247.098 5146.393 514
  247.099 2485.975 248
  247.0992 669.449 67
  248.098 634.302 63
  248.099 1042.317 104
  248.100 1218.433 122
  248.101 871.133 87
  248.102 478.501 48
  319.118 273.603 27
  355.117 379.305 38
  355.118 410.067 41
  355.119 276.585 28
  373.127 359.623 36
  373.129 346.462 35
  399.142 276.638 28
  409.141 388.627 39
  409.143 898.683 90
  409.145 2668.673 267
  409.146 5806.638 580
  409.148 9219.396 921
  409.150 10000.000 999
  409.152 6771.230 676
  409.153 3489.298 349
  409.155 927.394 93
  410.148 671.812 67
  410.150 1394.314 139
  410.152 2172.738 217
  410.153 2259.185 226
  410.155 1487.762 149
  410.157 737.983 74
  411.153 328.317 33
  411.155 362.758 36
  413.120 372.156 37
  413.121 364.714 36
  426.175 406.655 41
  426.177 423.590 42
  426.178 279.883 28
  431.126 400.079 40
  431.128 1015.388 101
  431.130 1687.543 169
  431.131 2054.464 205
  431.133 1512.199 151
  431.135 848.220 85
  432.132 348.346 35
  432.134 464.852 46
  432.136 374.537 37
  454.206 371.219 37
  454.208 385.020 38
  839.266 332.323 33
  839.271 525.504 52
  839.276 538.660 54
  839.281 357.726 36
//