MassBank Record: MPR03025

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
//