MassBank Record: MPR03046

Mass Spectrum

Chemical Structure

ACCESSION: MPR03046
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; neg; NIB-0839
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-0839
COMMENT: NIB-0839(-)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 9.75
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.
  161.024 163.056 16
  161.0242 247.948 25
  161.025 260.371 26
  161.0252 181.052 18
  161.0253 100.374 10
  193.049 100.707 10
  193.0492 213.852 21
  193.050 336.240 34
  193.051 372.288 37
  193.0512 265.562 27
  193.052 150.028 15
  205.013 101.850 10
  205.0132 184.108 18
  205.014 265.139 26
  205.0142 252.342 25
  205.015 164.412 16
  217.107 144.101 14
  217.1072 220.318 22
  217.108 233.111 23
  217.109 161.685 16
  217.1092 88.769 9
  227.070 142.704 14
  227.0702 232.714 23
  227.071 287.391 29
  227.072 226.583 23
  227.073 136.892 14
  235.064 125.193 13
  235.065 133.939 13
  235.0652 93.600 9
  249.077 261.269 26
  249.078 521.407 52
  249.079 797.999 80
  249.080 814.138 81
  249.081 543.591 54
  249.082 283.122 28
  249.083 88.355 9
  329.065 88.260 9
  329.066 105.493 11
  407.131 134.743 13
  407.133 210.418 21
  407.135 239.805 24
  407.136 177.661 18
  407.138 103.925 10
  443.107 184.617 18
  443.109 307.918 31
  443.111 409.882 41
  443.113 354.218 35
  443.115 221.573 22
  443.117 96.859 10
  444.114 88.376 9
  445.106 112.634 11
  445.108 130.517 13
  445.110 99.058 10
  453.129 787.770 79
  453.131 2933.960 293
  453.133 6099.736 609
  453.135 9494.160 948
  453.137 10000.000 999
  453.140 6855.543 685
  453.142 3721.923 372
  453.144 1277.926 128
  453.146 361.634 36
  454.134 129.340 13
  454.136 502.749 50
  454.138 1248.629 125
  454.140 2046.389 204
  454.142 2426.447 242
  454.144 1795.802 179
  454.146 1038.999 104
  454.148 369.835 37
  454.150 109.630 11
  455.140 149.293 15
  455.142 263.638 26
  455.144 375.831 38
  455.146 364.248 36
  455.148 244.115 24
  455.150 128.249 13
  515.115 129.098 13
  515.118 186.791 19
  515.120 184.159 18
  515.123 124.188 12
  521.127 86.339 9
  533.164 94.000 9
  533.167 102.372 10
  691.182 95.656 10
  691.186 130.429 13
  691.190 114.322 11
  705.202 102.212 10
  730.824 146.924 15
  730.828 211.263 21
  730.833 200.904 20
  730.837 131.021 13
  731.327 124.541 12
  731.332 164.766 16
  731.336 139.489 14
  861.278 128.042 13
  861.284 126.283 13
  1048.487 92.210 9
  1048.494 123.339 12
  1048.501 104.477 10
//