MassBank Record: MPR03052

Mass Spectrum

Chemical Structure

ACCESSION: MPR03052
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; neg; NIB-0845
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-0845
COMMENT: NIB-0845(-)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 9.74
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.
  191.034 78.095 8
  191.035 98.141 10
  191.0352 84.643 8
  193.049 173.031 17
  193.0492 352.411 35
  193.050 541.492 54
  193.0502 599.349 60
  193.051 440.900 44
  193.052 260.348 26
  193.0522 102.194 10
  227.069 70.533 7
  227.070 138.375 14
  227.0702 209.973 21
  227.071 241.403 24
  227.072 191.388 19
  227.073 119.305 12
  407.130 106.351 11
  407.132 174.406 17
  407.134 238.974 24
  407.135 239.913 24
  407.137 169.120 17
  407.139 94.841 9
  429.175 96.984 10
  429.177 108.362 11
  429.179 83.692 8
  443.106 118.034 12
  443.108 236.665 24
  443.110 369.835 37
  443.112 468.401 47
  443.114 407.922 41
  443.116 258.462 26
  443.118 117.531 12
  444.113 79.857 8
  444.115 99.518 10
  444.117 87.678 9
  445.104 94.219 9
  445.106 135.373 14
  445.108 140.496 14
  445.110 102.479 10
  453.127 676.437 68
  453.129 2404.355 240
  453.132 5354.463 535
  453.134 8504.513 850
  453.136 10000.000 999
  453.138 7655.937 765
  453.140 4625.936 462
  453.142 1834.257 183
  453.144 483.429 48
  454.134 256.929 26
  454.136 701.376 70
  454.138 1366.474 137
  454.140 2067.844 207
  454.143 2233.641 223
  454.145 1590.396 159
  454.147 895.762 89
  454.149 297.029 30
  455.138 91.636 9
  455.140 193.552 19
  455.142 307.013 31
  455.144 398.684 40
  455.147 368.678 37
  455.149 249.786 25
  455.151 133.057 13
  461.237 92.813 9
  461.239 106.330 11
  461.241 83.679 8
  515.113 74.211 7
  515.116 113.260 11
  515.118 134.253 13
  515.121 110.020 11
  533.159 87.463 9
  533.161 141.092 14
  533.164 185.367 19
  533.166 166.720 17
  533.169 108.185 11
  599.194 105.535 11
  599.197 120.111 12
  599.200 91.840 9
  691.183 82.477 8
  691.187 96.292 10
  691.191 75.258 8
  705.195 103.309 10
  705.199 157.950 16
  705.203 180.103 18
  705.207 134.805 13
  705.211 79.265 8
  723.336 87.487 9
  723.340 129.782 13
  723.344 144.416 14
  723.349 106.999 11
  769.339 73.902 7
  769.343 119.551 12
  769.348 157.379 16
  769.352 140.220 14
  769.357 89.339 9
  861.270 88.800 9
  861.275 141.331 14
  861.280 182.447 18
  861.286 160.568 16
  861.291 101.856 10
//