MassBank Record: MPR01032



 Baicalin; LC-ESI-TOF; MS; pos; NIB-0145 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01032
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS; pos; NIB-0145
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-0145
COMMENT: NIB-0145(+)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$CHROMATOGRAPHY: RETENTION_TIME 21.808 (min.) AC$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. 241.042 125.632 84 241.048 96.737 64 241.055 106.659 71 241.062 115.906 77 268.690 96.221 64 269.013 202.065 135 269.020 493.396 329 269.027 519.595 346 269.035 590.420 393 269.042 856.370 571 269.049 1048.174 698 269.057 1459.349 972 269.064 1116.693 744 269.071 685.839 457 269.079 437.807 292 269.086 409.382 273 269.093 289.697 193 269.101 269.420 180 269.108 151.810 101 269.115 91.410 61 269.123 105.843 71 269.130 110.655 74 269.137 86.599 58 270.033 202.506 135 270.040 178.009 119 270.047 187.632 125 270.055 243.584 162 270.062 202.065 135 270.069 149.143 99 270.077 106.284 71 271.033 149.251 99 271.040 252.131 168 271.047 340.244 227 271.055 436.360 291 271.062 380.074 253 271.069 442.618 295 271.077 313.089 209 271.084 214.354 143 271.091 173.198 115 271.099 105.843 71 271.106 92.443 62 287.024 149.143 99 287.032 471.485 314 287.039 614.503 409 287.047 589.015 392 287.055 739.457 493 287.062 868.659 579 287.070 1138.079 758 287.077 914.103 609 287.085 351.208 234 287.092 178.009 119 287.100 115.466 77 288.040 158.765 106 288.047 178.450 119 288.055 192.443 128 288.063 230.931 154 288.070 192.443 128 288.078 144.332 96 288.085 91.410 61 445.045 129.899 87 445.054 105.843 71 445.064 163.576 109 445.073 230.931 154 445.083 206.876 138 445.092 235.742 157 445.101 187.632 125 445.111 125.088 83 445.120 139.521 93 445.130 105.843 71 447.037 168.387 112 447.046 389.696 260 447.056 784.204 523 447.065 1298.988 866 447.074 1457.474 971 447.084 1499.272 999 447.093 1236.444 824 447.103 1173.901 782 447.112 894.858 596 447.122 687.983 458 447.131 380.074 253 447.141 206.876 138 447.150 115.466 77 448.058 182.821 122 448.067 279.042 186 448.077 341.586 228 448.086 437.807 292 448.096 370.452 247 448.105 240.553 160 448.115 254.987 170 448.124 259.798 173 448.134 149.143 99 448.143 105.843 71 448.153 110.655 74 463.065 115.466 77 463.074 173.198 115 463.084 226.120 151 463.093 149.143 99 463.103 192.443 128 463.122 144.332 96 463.132 110.655 74 //