MassBank Record: MPR02045



 Baicalin; LC-ESI-TOF; MS2; pos; NIB-0175 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02045
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; pos; NIB-0175
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-0175
COMMENT: NIB-0175(+)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. 123.014 3.077 5 241.069 3.077 5 242.056 7.179 12 242.070 3.077 5 253.069 3.077 5 253.083 3.077 5 269.064 3.077 5 269.945 3.077 5 270.003 3.077 5 270.018 3.077 5 270.033 3.077 5 270.047 5.128 9 270.055 9.231 16 270.062 4.103 7 270.069 4.103 7 270.077 4.103 7 270.091 3.077 5 270.106 3.077 5 270.128 4.103 7 270.136 3.077 5 270.319 3.077 5 270.672 7.179 12 270.679 11.282 19 270.687 26.667 45 270.694 29.744 50 270.702 27.692 47 270.709 21.538 37 270.716 21.538 37 270.724 5.128 9 270.731 7.179 12 270.738 5.128 9 270.746 3.077 5 270.760 3.077 5 270.841 3.077 5 271.010 3.077 5 271.018 10.256 17 271.025 62.564 106 271.033 152.821 259 271.040 281.026 477 271.047 355.897 604 271.055 377.436 640 271.062 420.513 714 271.069 535.385 908 271.077 588.718 999 271.084 420.513 714 271.091 317.949 540 271.099 260.513 442 271.106 178.462 303 271.114 148.718 252 271.121 133.333 226 271.128 101.538 172 271.136 87.179 148 271.143 56.410 96 271.150 40.000 68 271.158 40.000 68 271.165 32.821 56 271.172 19.487 33 271.180 20.513 35 271.187 14.359 24 271.194 14.359 24 271.202 9.231 16 271.209 3.077 5 271.217 3.077 5 271.688 4.103 7 271.695 4.103 7 271.703 9.231 16 271.710 4.103 7 272.027 7.179 12 272.034 26.667 45 272.042 34.872 59 272.049 47.179 80 272.056 85.128 144 272.064 103.590 176 272.071 99.487 169 272.079 90.256 153 272.086 69.744 118 272.093 53.333 91 272.101 44.103 75 272.108 33.846 57 272.115 23.590 40 272.123 18.462 31 272.130 16.410 28 272.138 15.385 26 272.145 11.282 19 272.152 10.256 17 272.160 6.154 10 272.167 5.128 9 272.174 4.103 7 272.182 4.103 7 273.045 5.128 9 273.053 6.154 10 273.060 6.154 10 273.067 8.205 14 273.075 6.154 10 273.082 7.179 12 273.090 6.154 10 273.097 4.103 7 273.104 3.077 5 273.126 3.077 5 273.134 4.103 7 //