MassBank Record: MPR02040



 Baicalin; LC-ESI-TOF; MS2; pos; NIB-0106 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02040
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; pos; NIB-0106
DATE: 2015.10.23 (Created 2013.07.10)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0106
COMMENT: NIB-0106(+)baicalinMS2.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 MS2 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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000 AC$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: SOLVENT A:0.1 % AcOH/H2O AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 447 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 105.052 1.025 6 113.014 1.025 6 113.023 2.051 11 113.047 1.025 6 115.056 1.025 6 123.004 1.025 6 125.576 1.025 6 130.870 1.025 6 148.838 1.025 6 151.017 1.025 6 152.824 1.025 6 157.074 1.025 6 159.030 1.025 6 159.047 1.025 6 166.235 1.025 6 168.020 1.025 6 169.042 1.025 6 170.982 1.025 6 173.534 1.025 6 175.157 1.025 6 182.981 1.025 6 183.047 1.025 6 193.186 1.025 6 195.067 1.025 6 195.817 1.025 6 211.396 1.025 6 220.586 1.025 6 221.077 1.025 6 225.056 1.025 6 227.133 1.025 6 235.049 1.025 6 235.282 1.025 6 236.002 1.025 6 241.055 2.051 11 270.062 2.051 11 270.150 3.076 17 270.187 2.051 11 270.679 2.051 11 270.687 4.102 22 270.694 5.127 28 270.702 7.178 39 270.709 11.280 61 270.716 5.127 28 270.724 3.076 17 270.738 2.051 11 270.760 5.127 28 270.812 2.051 11 270.937 2.051 11 270.944 2.051 11 271.018 5.127 28 271.025 13.330 73 271.033 39.991 218 271.040 94.338 513 271.047 124.075 675 271.055 169.193 921 271.062 183.548 999 271.069 176.371 960 271.077 168.167 915 271.084 114.846 625 271.091 120.998 659 271.099 67.677 368 271.106 50.245 273 271.114 46.143 251 271.121 33.839 184 271.128 21.534 117 271.136 25.635 140 271.143 18.457 100 271.150 11.280 61 271.158 13.330 73 271.165 10.254 56 271.172 9.229 50 271.180 4.102 22 271.194 3.076 17 271.202 3.076 17 271.217 3.076 17 272.027 3.076 17 272.042 6.152 33 272.049 16.407 89 272.056 19.483 106 272.064 28.711 156 272.071 23.584 128 272.079 17.432 95 272.086 17.432 95 272.093 12.305 67 272.101 13.330 73 272.108 4.102 22 272.115 5.127 28 272.123 5.127 28 272.130 4.102 22 272.138 2.051 11 272.167 2.051 11 272.691 2.051 11 273.038 2.051 11 273.045 2.051 11 273.053 4.102 22 273.060 5.127 28 273.075 2.051 11 273.090 3.076 17 273.119 2.051 11 273.126 2.051 11 //