MassBank Record: MPR01047



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


ACCESSION: MPR01047
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS; neg; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.700 (min.) AC$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. 175.020 189.571 103 175.026 139.765 76 266.957 124.840 68 266.965 235.808 128 266.972 360.648 195 266.979 420.756 228 266.987 476.240 258 266.994 508.606 275 267.001 614.951 333 267.008 702.801 381 267.016 786.027 426 267.023 767.533 416 267.030 698.177 378 267.038 522.477 283 267.045 369.895 200 267.052 323.658 175 267.060 314.411 170 267.067 305.164 165 267.074 194.195 105 267.082 177.641 96 267.995 136.312 74 268.003 157.206 85 268.010 217.313 118 268.017 195.090 106 268.025 195.250 106 268.032 231.185 125 268.039 147.958 80 269.035 145.196 79 443.001 143.334 78 443.010 208.066 113 443.020 439.251 238 443.029 707.425 383 443.038 1105.062 598 443.048 1525.818 826 443.057 1521.194 824 443.067 1174.418 636 443.076 753.662 408 443.085 376.610 204 443.095 143.334 78 443.104 147.958 80 444.036 235.808 128 444.045 439.251 238 444.055 485.487 263 444.064 430.003 233 444.074 365.272 198 444.083 171.077 93 444.093 212.690 115 445.016 249.755 135 445.025 539.844 292 445.035 657.733 356 445.044 1075.757 583 445.054 1670.957 905 445.063 1844.890 999 445.073 1417.256 767 445.082 969.263 525 445.091 517.853 280 445.101 242.863 132 445.120 129.463 70 446.035 135.290 73 446.044 263.550 143 446.054 346.777 188 446.063 527.101 285 446.072 522.477 283 446.082 536.348 290 446.091 305.164 165 446.101 212.690 115 446.110 171.077 93 446.120 129.463 70 889.072 143.334 78 889.085 198.819 108 889.099 249.679 135 889.112 356.024 193 889.125 416.132 225 889.139 397.637 215 889.152 365.272 198 889.165 277.421 150 889.179 263.550 143 889.192 157.206 85 889.205 129.463 70 889.219 129.463 70 890.138 134.087 73 891.085 147.958 80 891.112 286.669 155 891.125 397.637 215 891.139 356.024 193 891.152 309.787 168 891.165 342.153 185 891.179 263.550 143 891.192 184.948 100 891.205 161.829 88 891.219 161.829 88 907.098 134.087 73 907.112 129.463 70 907.125 161.829 88 907.139 221.937 120 907.152 268.174 145 907.166 221.937 120 907.179 175.700 95 907.193 184.948 100 907.206 166.453 90 //