MassBank Record: MPR02044



 Baicalin; LC-ESI-TOF; MS2; pos; NIB-0174 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02044
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; pos; NIB-0174
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-0174
COMMENT: NIB-0174(+)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. 113.037 2.051 4 123.009 2.051 4 123.039 2.051 4 159.024 2.051 4 159.047 4.102 7 169.024 4.102 7 225.063 3.077 5 241.083 2.051 4 242.049 3.077 5 242.056 2.051 4 242.091 3.077 5 243.072 3.077 5 253.097 3.077 5 269.079 3.077 5 270.003 4.102 7 270.033 5.128 9 270.040 3.077 5 270.047 4.102 7 270.055 5.128 9 270.062 4.102 7 270.069 4.102 7 270.077 3.077 5 270.187 3.077 5 270.679 8.205 14 270.687 23.589 41 270.694 24.615 43 270.702 22.564 39 270.709 23.589 41 270.716 19.487 34 270.724 6.154 11 270.731 4.102 7 270.738 7.179 13 270.746 5.128 9 270.775 3.077 5 270.827 5.128 9 270.863 3.077 5 271.010 3.077 5 271.018 12.307 21 271.025 71.793 125 271.033 159.997 279 271.040 304.609 531 271.047 356.915 622 271.055 348.710 608 271.062 450.247 785 271.069 505.630 881 271.077 573.321 999 271.084 468.708 817 271.091 311.788 543 271.099 236.918 413 271.106 184.611 322 271.114 124.100 216 271.121 112.818 197 271.128 88.203 154 271.136 84.101 147 271.143 65.640 114 271.150 51.281 89 271.158 35.897 63 271.165 32.820 57 271.172 21.538 38 271.180 19.487 34 271.187 14.359 25 271.194 14.359 25 271.202 5.128 9 271.209 5.128 9 271.695 3.077 5 271.703 5.128 9 271.710 3.077 5 271.717 3.077 5 272.027 10.256 18 272.034 19.487 34 272.042 42.050 73 272.049 68.716 120 272.056 73.845 129 272.064 99.485 173 272.071 83.075 145 272.079 81.024 141 272.086 66.665 116 272.093 39.999 70 272.101 20.512 36 272.108 33.845 59 272.115 21.538 38 272.123 13.333 23 272.130 11.282 20 272.138 8.205 14 272.152 8.205 14 272.167 7.179 13 272.174 3.077 5 272.182 4.102 7 272.189 3.077 5 273.045 4.102 7 273.053 4.102 7 273.060 6.154 11 273.075 5.128 9 273.082 5.128 9 273.090 5.128 9 273.097 7.179 13 273.104 4.102 7 273.112 3.077 5 273.119 3.077 5 344.063 3.077 5 //