MassBank Record: MPR03024

Mass Spectrum

Chemical Structure

ACCESSION: MPR03024
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; pos; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 9.788
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.
  177.053 324.887 32
  177.054 1121.309 112
  177.0542 2003.817 200
  177.055 2721.981 272
  177.0552 2244.505 224
  177.056 1356.758 136
  177.0562 548.124 55
  178.058 292.293 29
  178.0582 264.211 26
  187.038 217.076 22
  187.039 325.325 32
  187.0392 307.303 31
  193.048 428.646 43
  193.049 1295.002 129
  193.0492 2201.726 220
  193.050 2813.872 281
  193.0502 2164.253 216
  193.051 1270.302 127
  193.0512 440.432 44
  194.053 287.804 29
  194.0532 284.922 28
  195.064 701.415 70
  195.0642 1831.591 183
  195.065 3042.190 304
  195.0652 3609.442 361
  195.066 2613.851 261
  195.067 1463.613 146
  195.0672 484.669 48
  196.068 256.015 26
  196.0682 390.087 39
  196.069 379.039 38
  196.070 242.597 24
  229.084 204.470 20
  229.085 450.526 45
  229.0852 717.335 72
  229.086 773.671 77
  229.087 523.244 52
  229.088 271.219 27
  247.091 257.301 26
  247.092 381.632 38
  247.093 460.537 46
  247.094 1058.500 106
  247.0942 3276.670 327
  247.095 6551.022 654
  247.096 10000.000 999
  247.097 9845.104 984
  247.098 6290.602 628
  247.099 2974.293 297
  247.0992 758.217 76
  248.097 352.917 35
  248.098 837.061 84
  248.099 1363.765 136
  248.100 1568.901 157
  248.101 1106.420 111
  248.102 597.632 60
  409.139 297.920 30
  409.141 377.433 38
  409.143 785.327 78
  409.144 2324.769 232
  409.146 5155.425 515
  409.148 8235.873 823
  409.150 9065.548 906
  409.152 6193.565 619
  409.153 3224.778 322
  409.155 864.114 86
  410.148 563.810 56
  410.150 1179.897 118
  410.152 1844.202 184
  410.153 1931.284 193
  410.155 1276.740 128
  410.157 637.158 64
  411.153 294.381 29
  411.155 340.990 34
  411.157 248.141 25
  426.173 217.378 22
  426.175 341.945 34
  426.177 361.833 36
  426.178 240.287 24
  431.126 284.151 28
  431.128 738.610 74
  431.130 1232.422 123
  431.131 1517.186 152
  431.133 1126.125 112
  431.135 636.254 64
  432.133 236.000 24
  432.134 325.483 33
  432.136 275.156 27
  454.204 224.081 22
  454.206 354.054 35
  454.208 377.848 38
  454.210 253.248 25
  517.133 202.092 20
  517.135 207.941 21
  732.847 259.721 26
  732.851 207.377 21
  733.347 203.312 20
  839.266 287.084 29
  839.271 455.237 45
  839.276 467.946 47
  839.281 310.935 31
//