MassBank Record: MPR01046



 Baicalin; LC-ESI-TOF; MS; neg; NIB-0142 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01046
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS; neg; NIB-0142
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-0142
COMMENT: NIB-0142(-)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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.719 (min.) AC$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. 175.015 47.610 54 175.020 59.512 67 175.026 35.707 40 175.038 47.610 54 175.044 47.610 54 266.658 35.707 40 266.965 59.512 67 266.972 95.219 107 266.979 178.536 201 266.987 232.097 261 266.994 363.024 408 267.001 363.024 408 267.008 499.902 562 267.016 590.728 664 267.023 678.439 763 267.030 577.268 649 267.038 464.195 522 267.045 273.756 308 267.052 148.780 167 267.060 71.415 80 267.067 35.707 40 267.074 35.707 40 267.096 47.610 54 267.103 41.659 47 267.111 35.707 40 267.118 41.659 47 268.010 80.119 90 268.017 47.610 54 268.025 83.317 94 268.032 83.317 94 268.039 50.206 56 269.020 47.610 54 269.028 53.561 60 269.035 47.610 54 269.042 77.366 87 269.050 83.317 94 443.010 53.561 60 443.020 77.366 87 443.029 166.634 187 443.038 244.000 274 443.048 410.634 462 443.057 476.097 535 443.067 488.000 549 443.076 386.829 435 443.085 339.219 382 443.095 261.854 295 443.104 249.951 281 443.114 232.097 261 443.123 160.683 181 443.132 107.122 120 443.142 136.878 154 443.151 136.878 154 443.161 89.268 100 443.170 65.463 74 443.189 59.512 67 443.198 41.659 47 444.055 71.415 80 444.064 71.415 80 444.074 83.317 94 444.083 71.415 80 444.093 35.707 40 444.102 53.561 60 444.111 59.512 67 444.121 47.610 54 444.130 41.659 47 445.025 84.835 95 445.035 112.086 126 445.044 246.652 277 445.054 611.138 687 445.063 737.450 829 445.073 888.249 999 445.082 834.264 938 445.091 649.958 731 445.101 499.902 562 445.110 334.707 376 445.120 244.000 274 445.129 162.333 183 445.139 113.073 127 445.148 119.024 134 445.157 113.073 127 445.167 77.366 87 445.176 89.268 100 445.186 77.366 87 445.195 41.659 47 446.054 65.463 74 446.063 89.268 100 446.072 178.536 201 446.082 130.927 147 446.091 48.936 55 446.101 77.366 87 446.110 83.317 94 446.120 89.268 100 446.129 53.561 60 446.139 59.512 67 446.167 41.659 47 446.186 41.659 47 467.041 41.659 47 467.050 41.659 47 467.070 41.659 47 467.089 47.610 54 //