MassBank Record: MPR01024



 Baicalin; LC-ESI-TOF; MS; pos; NIB-0036 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01024
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS; pos; NIB-0036
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-0036
COMMENT: NIB-0036(+)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$CHROMATOGRAPHY: RETENTION_TIME 21.954 (min.) AC$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. 241.048 96.702 56 269.013 130.548 75 269.020 391.644 226 269.027 478.676 276 269.035 546.368 315 269.042 545.257 315 269.049 691.422 399 269.057 1092.736 631 269.064 986.612 569 269.071 570.544 329 269.079 420.655 243 269.086 294.942 170 269.093 265.931 153 269.101 193.405 112 269.108 125.713 73 269.115 145.053 84 269.123 125.713 73 269.130 106.373 61 270.025 87.032 50 270.033 106.373 61 270.040 93.006 54 270.047 130.548 75 270.055 125.713 73 270.062 91.867 53 270.069 91.867 53 270.077 111.208 64 271.025 111.208 64 271.033 207.910 120 271.040 352.964 204 271.047 387.948 224 271.055 476.118 275 271.062 499.155 288 271.069 624.159 360 271.077 488.347 282 271.084 438.885 253 271.091 250.715 145 271.099 183.734 106 271.106 174.064 100 271.114 164.394 95 271.121 102.074 59 271.128 77.362 45 271.136 77.362 45 287.024 77.362 45 287.032 299.777 173 287.039 377.139 218 287.047 647.906 374 287.055 710.762 410 287.062 650.934 376 287.070 884.826 511 287.077 676.916 391 287.085 381.974 220 287.092 251.426 145 287.100 145.053 84 287.108 82.197 47 287.138 77.362 45 288.055 87.032 50 288.063 116.043 67 288.070 159.559 92 288.078 111.208 64 445.054 82.197 47 445.064 145.053 84 445.073 140.218 81 445.083 169.229 98 445.092 116.043 67 445.101 87.032 50 445.111 116.043 67 445.120 91.867 53 447.027 116.043 67 447.037 193.405 112 447.046 686.587 396 447.056 1286.141 742 447.065 1465.040 846 447.074 1730.972 999 447.084 1515.668 875 447.093 1171.237 676 447.103 1182.045 682 447.112 1016.942 587 447.122 703.369 406 447.131 386.809 223 447.141 126.851 73 447.150 82.197 47 448.048 140.218 81 448.058 333.623 193 448.067 585.049 338 448.077 652.741 377 448.086 710.762 410 448.096 556.038 321 448.105 652.031 376 448.115 507.687 293 448.124 386.809 223 448.134 207.910 120 448.143 222.415 128 448.153 96.702 56 463.055 82.197 47 463.074 116.043 67 463.084 125.713 73 463.093 130.548 75 463.103 111.208 64 463.113 111.208 64 463.122 82.197 47 //