MassBank Record: MPR01028



 Baicalin; LC-ESI-TOF; MS; pos; NIB-0089 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01028
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS; pos; NIB-0089
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-0089
COMMENT: NIB-0089(+)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$CHROMATOGRAPHY: RETENTION_TIME 21.895 (min.) AC$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. 269.013 173.391 124 269.020 220.679 158 269.027 343.527 246 269.035 429.472 308 269.042 520.172 373 269.049 477.805 342 269.057 651.528 467 269.064 453.461 325 269.071 310.001 222 269.079 262.713 188 269.086 152.603 109 269.093 120.848 87 269.101 94.577 68 269.108 73.560 53 269.115 120.848 87 269.123 63.051 45 269.130 57.797 41 269.137 52.543 38 270.025 47.288 34 270.033 52.543 38 270.040 54.697 39 270.047 63.051 45 270.055 68.305 49 270.062 84.068 60 270.069 42.034 30 270.077 42.034 30 270.084 52.543 38 271.025 36.780 26 271.033 94.577 68 271.040 132.054 95 271.047 221.376 159 271.055 238.596 171 271.062 189.758 136 271.069 227.127 163 271.077 165.036 118 271.084 128.491 92 271.091 63.280 45 271.099 42.263 30 271.114 47.288 34 271.128 63.051 45 271.136 36.780 26 286.676 36.780 26 287.024 120.848 87 287.032 304.747 218 287.039 346.781 248 287.047 362.544 260 287.055 413.709 296 287.062 549.502 394 287.070 378.911 271 287.077 421.616 302 287.085 208.793 150 287.092 149.667 107 287.100 94.577 68 287.108 89.322 64 287.123 52.543 38 287.130 42.034 30 288.047 55.628 40 288.055 52.543 38 288.063 57.797 41 288.078 38.055 27 445.064 68.305 49 445.073 52.543 38 445.083 47.288 34 445.111 47.288 34 447.027 68.305 49 447.037 120.848 87 447.046 320.510 230 447.056 620.002 444 447.065 919.495 659 447.074 1069.699 766 447.084 1394.532 999 447.093 1053.399 755 447.103 1019.167 730 447.112 887.970 636 447.122 620.002 444 447.131 438.651 314 447.141 304.747 218 447.150 175.938 126 447.160 110.339 79 447.169 47.288 34 447.178 57.797 41 447.188 68.305 49 447.197 42.034 30 447.226 52.543 38 448.048 57.797 41 448.058 131.356 94 448.067 105.085 75 448.077 152.373 109 448.086 249.498 179 448.096 215.425 154 448.105 211.364 151 448.115 199.662 143 448.124 162.882 117 448.134 105.085 75 448.143 110.339 79 448.153 47.288 34 448.162 78.814 56 448.200 52.543 38 463.093 52.543 38 469.067 42.034 30 //