MassBank Record: MPR03029

Mass Spectrum

Chemical Structure

ACCESSION: MPR03029
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; pos; NIB-0842
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-0842
COMMENT: NIB-0842(+)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 9.775
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.
  177.053 731.672 73
  177.054 1706.772 171
  177.0542 2760.031 276
  177.055 2972.882 297
  177.0552 2027.390 203
  177.056 1076.897 108
  177.0562 383.348 38
  178.057 302.448 30
  178.058 364.007 36
  187.039 317.256 32
  193.047 270.847 27
  193.048 1062.043 106
  193.049 2213.439 221
  193.0492 3443.568 344
  193.050 3447.126 344
  193.0502 2245.791 224
  193.051 1111.733 111
  193.0512 361.760 36
  194.052 284.975 28
  194.053 369.666 37
  194.0532 287.688 29
  195.063 408.749 41
  195.064 1493.097 149
  195.0642 2879.863 288
  195.065 4240.778 424
  195.0652 3883.164 388
  195.066 2438.071 244
  195.067 1099.221 110
  195.0672 361.809 36
  196.068 379.605 38
  196.0682 481.556 48
  196.069 368.669 37
  229.084 281.603 28
  229.085 512.159 51
  229.086 720.203 72
  229.0862 622.355 62
  229.087 379.226 38
  247.093 474.239 47
  247.094 1510.589 151
  247.0942 4386.974 438
  247.095 7569.156 756
  247.096 10000.000 999
  247.097 7975.824 797
  247.098 4729.424 472
  247.099 1626.491 162
  247.0992 425.345 42
  248.097 521.908 52
  248.098 997.337 100
  248.099 1475.514 147
  248.100 1375.091 137
  248.101 861.414 86
  248.102 383.003 38
  409.141 364.752 36
  409.143 961.778 96
  409.145 2849.417 285
  409.146 5378.398 537
  409.148 7907.709 790
  409.150 7331.710 732
  409.152 4568.641 456
  409.154 1991.921 199
  409.155 472.860 47
  410.148 648.585 65
  410.150 1194.805 119
  410.152 1718.815 172
  410.154 1540.560 154
  410.155 946.113 95
  410.157 392.091 39
  411.153 289.078 29
  411.155 283.756 28
  426.173 362.613 36
  426.175 529.415 53
  426.177 485.271 48
  426.179 300.897 30
  431.126 501.247 50
  431.128 1055.167 105
  431.130 1654.872 165
  431.132 1733.607 173
  431.133 1147.961 115
  431.135 572.548 57
  432.132 343.085 34
  432.134 412.034 41
  432.136 301.555 30
  454.204 273.471 27
  454.206 396.471 40
  454.208 358.120 36
  499.122 374.736 37
  499.125 351.387 35
  517.131 387.556 39
  517.133 556.194 56
  517.136 494.820 49
  517.138 304.253 30
  732.842 386.559 39
  732.846 443.600 44
  732.851 316.989 32
  733.343 271.563 27
  733.348 331.787 33
  839.266 345.097 34
  839.271 504.702 50
  839.277 455.869 46
  839.282 287.400 29
//