MassBank Record: MPR02094

Mass Spectrum

Chemical Structure

ACCESSION: MPR02094
RECORD_TITLE: Berberine; LC-ESI-TOF; MS2; pos; NIB-0115
DATE: 2011.05.31 (Created 2015.10.23)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0115
COMMENT: NIB-0115(+)berberineMS2.jdx
COMMENT: OUREN
CH$NAME: Berberine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C20H16NO4
CH$EXACT_MASS: 334.10793
CH$SMILES: COc(c5)c(OC)c(c4)c(c5)cc([n+1]34)c(c1)c(C=C3)cc(O2)c(OC2)1
CH$IUPAC: InChI=1S/C20H16NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-10H,11H2,1-2H3/q+1
CH$LINK: CAS 2086-83-1
CH$LINK: KEGG C00757
CH$LINK: NIKKAJI J7.320B
AC$INSTRUMENT: QSTAR-XL, AB Sciex
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$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: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 336
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  278.051 110.329 82
  278.058 125.039 93
  278.065 123.568 92
  292.032 117.684 87
  292.039 348.639 258
  292.047 517.810 384
  292.055 711.989 528
  292.062 753.179 558
  292.070 797.310 591
  292.078 751.708 557
  292.085 706.105 523
  292.093 588.421 436
  292.101 386.887 287
  292.108 211.832 157
  292.116 150.047 111
  293.064 113.271 84
  293.071 138.279 103
  293.079 126.511 94
  293.087 132.395 98
  293.094 136.808 101
  304.053 126.511 94
  304.060 120.626 89
  304.068 138.279 103
  304.076 139.750 104
  304.084 166.229 123
  304.092 157.403 117
  304.099 122.097 91
  306.028 126.511 94
  306.035 163.287 121
  306.043 167.700 124
  306.051 219.187 163
  306.059 198.592 147
  306.067 208.889 155
  306.074 197.121 146
  306.082 144.163 107
  306.090 108.858 81
  320.023 129.453 96
  320.031 328.045 243
  320.039 532.521 395
  320.047 691.395 513
  320.055 847.326 628
  320.063 1094.463 811
  320.071 1100.347 816
  320.079 981.192 727
  320.087 694.337 515
  320.095 531.050 394
  320.103 273.616 203
  320.111 192.708 143
  320.119 145.634 108
  321.023 129.453 96
  321.031 341.284 253
  321.039 611.958 454
  321.047 903.226 670
  321.055 1066.513 791
  321.063 1282.758 951
  321.071 1259.221 934
  321.079 1154.776 856
  321.087 1009.142 748
  321.095 611.958 454
  321.103 354.524 263
  321.111 194.179 144
  321.119 167.700 124
  321.127 130.924 97
  322.049 152.989 113
  322.057 201.534 149
  322.065 266.260 197
  322.073 308.921 229
  322.081 298.624 221
  322.089 295.682 219
  322.097 219.187 163
  322.105 169.171 125
  322.113 117.684 87
  336.050 145.634 108
  336.058 303.037 225
  336.066 508.984 377
  336.074 736.997 546
  336.083 1022.381 758
  336.091 1188.610 881
  336.099 1347.484 999
  336.107 1331.302 987
  336.115 984.134 730
  336.124 726.700 539
  336.132 481.034 357
  336.140 297.153 220
  336.148 276.558 205
  336.156 191.237 142
  336.164 145.634 108
  336.173 123.568 92
  336.189 110.329 82
  337.066 144.163 107
  337.075 278.029 206
  337.083 333.929 248
  337.091 375.118 278
  337.099 486.918 361
  337.108 454.555 337
  337.116 341.284 253
  337.124 288.326 214
  337.132 225.071 167
  337.140 172.113 128
  337.149 126.511 94
//