MassBank Record: MPR01021

Mass Spectrum

Chemical Structure

ACCESSION: MPR01021
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS; pos; NIB-0001
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-0001
COMMENT: NIB-0001(+)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$CHROMATOGRAPHY: RETENTION_TIME 22.114 (min.)
AC$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.
  269.013 165.110 96
  269.020 345.468 202
  269.027 515.164 301
  269.035 662.694 387
  269.042 628.063 367
  269.049 887.253 518
  269.057 1334.367 779
  269.064 1004.359 586
  269.071 660.440 385
  269.079 471.796 275
  269.086 340.882 199
  269.093 266.010 155
  269.101 224.733 131
  269.108 165.110 96
  269.115 142.178 83
  269.123 133.005 78
  270.040 123.832 72
  270.047 142.178 83
  270.055 210.974 123
  270.062 155.937 91
  270.069 137.592 80
  271.025 169.556 99
  271.033 311.874 182
  271.040 462.623 270
  271.047 648.566 378
  271.055 741.790 433
  271.062 900.584 526
  271.069 1140.806 666
  271.077 927.577 541
  271.084 659.837 385
  271.091 417.483 244
  271.099 283.796 166
  271.106 176.537 103
  271.114 238.492 139
  271.121 224.733 131
  271.128 207.515 121
  271.136 119.246 70
  272.064 133.005 78
  272.071 142.178 83
  287.024 132.734 77
  287.032 330.342 193
  287.039 545.780 319
  287.047 615.703 359
  287.055 784.001 458
  287.062 880.446 514
  287.070 1146.456 669
  287.077 779.545 455
  287.085 440.293 257
  287.092 197.215 115
  288.055 143.305 84
  288.063 151.351 88
  288.070 206.387 120
  288.078 151.351 88
  445.054 188.042 110
  445.064 279.770 163
  445.073 279.770 163
  445.083 339.393 198
  445.092 311.874 182
  445.101 293.529 171
  445.111 169.696 99
  445.130 146.764 86
  447.027 335.934 196
  447.037 600.817 351
  447.046 1215.392 709
  447.056 1592.604 929
  447.065 1711.850 999
  447.074 1384.946 808
  447.084 1023.891 598
  447.093 1046.221 611
  447.103 1243.436 726
  447.112 1113.890 650
  447.122 381.195 222
  447.131 135.260 79
  448.039 215.560 126
  448.048 574.787 335
  448.058 779.686 455
  448.067 1041.110 608
  448.077 1288.775 752
  448.086 1027.351 600
  448.096 1077.801 629
  448.105 895.473 523
  448.115 689.085 402
  448.124 403.602 236
  448.134 258.327 151
  448.143 188.042 110
  449.061 142.178 83
  449.071 174.283 102
  449.080 192.628 112
  449.090 293.529 171
  449.099 210.974 123
  449.109 146.764 86
  463.055 142.178 83
  463.065 137.592 80
  463.074 233.906 137
  463.084 288.942 169
  463.093 275.183 161
  463.103 271.724 159
  463.113 229.319 134
  463.122 179.996 105
  463.132 133.005 78
//