MassBank Record: MPR01036



 Baicalin; LC-ESI-TOF; MS; neg; NIB-0001 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01036
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS; neg; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.967 (min.) AC$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. 175.015 178.134 89 175.020 131.256 66 175.032 150.007 75 266.965 182.821 91 266.972 248.450 124 266.979 290.639 145 266.987 412.520 206 266.994 473.461 237 267.001 459.397 230 267.008 576.591 288 267.016 562.527 281 267.023 609.405 305 267.030 590.654 295 267.038 468.773 235 267.045 206.260 103 267.052 168.758 84 267.060 182.821 91 267.067 126.569 63 267.089 126.569 63 268.010 145.320 73 268.017 150.007 75 268.025 159.383 80 269.006 126.569 63 269.020 121.881 61 269.028 148.728 74 269.042 114.411 57 443.010 164.070 82 443.020 234.386 117 443.029 548.464 274 443.038 778.163 389 443.048 1078.178 539 443.057 993.798 497 443.067 857.854 429 443.076 539.089 270 443.085 308.679 154 443.095 220.323 110 443.104 135.944 68 443.123 117.193 59 444.045 168.758 84 444.055 215.636 108 444.064 178.134 89 444.074 187.509 94 444.093 135.944 68 444.102 126.569 63 444.997 168.758 84 445.007 276.576 138 445.016 543.776 272 445.025 745.349 373 445.035 1054.739 528 445.044 1518.824 760 445.054 1809.463 905 445.063 1996.972 999 445.073 1415.694 708 445.082 937.546 469 445.091 487.524 244 445.101 192.197 96 445.110 145.320 73 446.025 168.758 84 446.035 253.137 127 446.044 482.836 242 446.054 595.341 298 446.063 815.665 408 446.072 632.843 317 446.082 510.962 256 446.091 351.580 176 446.101 215.636 108 446.110 192.197 96 446.120 164.070 82 467.050 112.505 56 467.060 135.944 68 889.099 131.256 66 889.112 182.821 91 889.125 234.386 117 889.139 192.197 96 889.152 164.070 82 889.165 178.134 89 889.192 121.881 61 889.219 112.505 56 891.072 164.070 82 891.085 243.762 122 891.099 393.769 197 891.112 501.587 251 891.125 731.286 366 891.139 628.156 314 891.152 600.029 300 891.165 445.334 223 891.179 290.639 145 891.192 225.011 113 891.205 215.636 108 891.219 126.569 63 892.099 131.256 66 892.113 178.134 89 892.126 187.509 94 892.139 234.386 117 892.153 248.450 124 892.166 201.572 101 892.179 201.572 101 892.193 126.569 63 907.139 126.569 63 907.166 187.509 94 //