MassBank Record: MPR01013

Mass Spectrum

Chemical Structure

ACCESSION: MPR01013
RECORD_TITLE: [6]-Gingerol; LC-ESI-TOF; MS; neg; NIB-0055
DATE: 2015.10.30 (Created 2013.04.24)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0055
COMMENT: NIB-0055(-)6gingerol.jdx
COMMENT: SYOUKYOU
CH$NAME: [6]-Gingerol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C17H26O4
CH$EXACT_MASS: 294.18311
CH$SMILES: CCCCC[C@]([H])(O)CC(=O)CCc(c1)cc(OC)c(O)c1
CH$IUPAC: InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1
CH$LINK: CAS 23513-14-6
CH$LINK: KEGG C10462
CH$LINK: NIKKAJI J46.683B
AC$INSTRUMENT: QSTAR-XL, AB Sciex
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE -5000 V
AC$CHROMATOGRAPHY: COLUMN_NAME KANTO CHEMICAL Mightysil ODS (2.0 x 150 mm x 3um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 5 to 70 % (30 min) to 100 % (35 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 25.640 (min.)
AC$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.
  277.133 120.627 119
  277.140 186.136 184
  277.148 213.798 211
  277.155 179.548 177
  277.163 217.128 214
  277.170 193.002 191
  277.177 224.087 221
  277.185 156.662 155
  277.192 162.846 161
  293.153 247.284 244
  293.161 440.287 435
  293.168 747.885 738
  293.176 862.480 851
  293.184 753.916 744
  293.191 717.728 709
  293.199 862.480 851
  293.207 898.668 887
  293.214 961.053 949
  293.222 814.229 804
  293.230 566.945 560
  293.237 313.629 310
  293.245 162.846 161
  294.179 96.501 95
  294.187 108.564 107
  294.195 168.877 167
  294.202 174.908 173
  294.210 126.658 125
  294.218 162.846 161
  294.225 174.908 173
  294.233 132.689 131
  380.974 117.273 116
  380.983 137.432 136
  380.992 144.845 143
  381.000 107.716 106
  381.018 119.338 118
  381.027 101.697 100
  381.035 131.297 130
  381.044 113.760 112
  381.053 109.939 109
  381.062 92.542 91
  393.081 97.343 96
  393.090 112.089 111
  393.099 145.679 144
  393.108 109.040 108
  393.116 179.269 177
  393.125 99.062 98
  393.134 107.172 106
  393.170 116.358 115
  393.178 109.765 108
  393.196 156.815 155
  437.118 104.295 103
  437.128 211.096 208
  437.137 215.839 213
  437.146 200.360 198
  437.156 251.924 249
  437.165 145.834 144
  437.174 109.040 108
  437.184 119.235 118
  437.193 137.329 136
  437.202 132.689 131
  437.212 155.979 154
  437.221 162.846 161
  437.230 193.002 191
  437.240 162.846 161
  437.249 120.627 119
  444.984 119.338 118
  444.993 120.627 119
  445.003 118.740 117
  445.087 102.533 101
  585.395 290.432 287
  585.406 494.569 488
  585.417 797.218 787
  585.427 1011.974 999
  585.438 802.167 792
  585.449 875.988 865
  585.460 796.135 786
  585.471 556.221 549
  585.482 567.421 560
  585.492 554.882 548
  585.503 482.506 476
  585.514 411.469 406
  585.525 295.535 292
  585.536 313.629 310
  585.546 277.441 274
  585.557 253.316 250
  585.568 168.877 167
  585.579 138.721 137
  586.412 143.463 142
  586.423 265.378 262
  586.434 206.266 204
  586.444 277.441 274
  586.455 289.504 286
  586.466 152.109 150
  586.477 193.002 191
  586.488 174.908 173
  586.499 211.096 208
  586.509 168.877 167
  586.520 144.752 143
  586.531 120.627 119
  586.542 120.627 119
//