MassBank Record: MPR01035

Mass Spectrum

Chemical Structure

ACCESSION: MPR01035
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS; pos; NIB-0175
DATE: 2015.10.30 (Created 2013.04.26)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0175
COMMENT: NIB-0175(+)baicalin.jdx
COMMENT: OUGON
CH$NAME: Baicalin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C21H18O11
CH$EXACT_MASS: 446.08491
CH$SMILES: c(c4)ccc(c4)C(=C3)Oc(c1)c(C(=O)3)c(O)c(O)c1O[C@]([H])(O2)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C(O)=O)2
CH$IUPAC: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
CH$LINK: CAS 21967-41-9
CH$LINK: KEGG C10025
CH$LINK: NIKKAJI J94.473D
AC$INSTRUMENT: QSTAR-XL, AB Sciex
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.738 (min.)
AC$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.
  241.042 116.769 75
  241.048 160.786 103
  241.055 141.143 90
  241.062 145.271 93
  269.013 249.959 160
  269.020 401.917 257
  269.027 605.296 387
  269.035 749.864 480
  269.042 747.728 478
  269.049 1154.353 738
  269.057 1561.963 999
  269.064 1222.146 782
  269.071 794.149 508
  269.079 474.552 304
  269.086 387.390 248
  269.093 242.119 155
  269.101 237.276 152
  269.108 175.260 112
  269.115 174.325 111
  269.123 121.059 77
  269.130 111.375 71
  270.025 172.176 110
  270.033 159.798 102
  270.040 261.488 167
  270.047 237.276 152
  270.055 256.646 164
  270.062 313.204 200
  270.069 227.591 146
  270.077 150.113 96
  270.099 96.847 62
  271.033 102.556 66
  271.040 150.113 96
  271.047 216.063 138
  271.055 246.002 157
  271.062 236.320 151
  271.069 280.857 180
  271.077 153.936 98
  271.084 127.261 81
  271.091 107.892 69
  287.024 184.010 118
  287.032 493.922 316
  287.039 608.423 389
  287.047 750.567 480
  287.055 859.793 550
  287.062 971.167 621
  287.070 1298.690 831
  287.077 793.446 507
  287.085 321.636 206
  287.092 210.915 135
  288.040 106.532 68
  288.047 184.010 118
  288.055 266.756 171
  288.063 374.865 240
  288.070 261.488 167
  288.078 209.582 134
  288.085 130.744 84
  445.045 111.375 71
  445.054 188.852 121
  445.064 237.276 152
  445.073 237.276 152
  445.083 309.912 198
  445.092 201.230 129
  445.101 206.671 132
  445.111 169.483 108
  445.120 130.744 84
  445.130 116.217 74
  447.037 130.744 84
  447.046 338.966 217
  447.056 668.247 427
  447.065 963.632 616
  447.074 1219.258 780
  447.084 1211.952 775
  447.093 1047.312 670
  447.103 1110.942 711
  447.112 1031.425 660
  447.122 504.966 323
  447.131 364.112 233
  447.141 280.857 180
  447.150 145.271 93
  447.160 125.902 81
  448.058 140.429 90
  448.067 237.276 152
  448.077 237.276 152
  448.086 334.124 214
  448.096 294.681 188
  448.105 319.596 204
  448.115 193.695 124
  448.124 164.641 105
  448.134 150.113 96
  448.143 106.532 68
  463.055 116.217 74
  463.065 193.695 124
  463.074 314.754 201
  463.084 251.803 161
  463.093 222.749 142
  463.103 237.276 152
  463.113 184.010 118
  463.122 111.375 71
  463.132 130.744 84
  463.151 116.217 74
//