MassBank Record: MPR02042



 Baicalin; LC-ESI-TOF; MS2; pos; NIB-0145 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02042
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; pos; NIB-0145
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-0145
COMMENT: NIB-0145(+)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. 122.999 4.103 5 159.036 3.077 3 169.018 3.077 3 169.024 3.077 3 241.048 3.077 3 241.069 3.077 3 241.090 3.077 3 242.049 4.103 5 242.070 3.077 3 253.062 3.077 3 253.097 3.077 3 269.035 3.077 3 269.974 4.103 5 270.025 5.129 6 270.047 8.206 9 270.062 4.103 5 270.099 4.103 5 270.106 5.129 6 270.113 7.180 8 270.672 6.154 7 270.679 20.515 23 270.687 48.209 54 270.694 46.158 51 270.702 42.055 47 270.709 53.338 59 270.716 30.772 34 270.724 17.437 19 270.731 13.334 15 270.738 8.206 9 270.746 5.129 6 270.753 5.129 6 271.003 4.103 5 271.010 8.206 9 271.018 32.823 37 271.025 125.139 139 271.033 226.686 252 271.040 396.957 442 271.047 440.037 490 271.055 440.037 490 271.062 604.153 672 271.069 892.383 993 271.077 897.512 999 271.084 630.822 702 271.091 420.548 468 271.099 310.795 346 271.106 229.763 256 271.114 207.197 231 271.121 153.859 171 271.128 142.576 159 271.136 99.496 111 271.143 78.981 88 271.150 80.007 89 271.158 57.441 64 271.165 51.286 57 271.172 40.003 45 271.180 27.695 31 271.187 31.798 35 271.194 23.592 26 271.202 14.360 16 271.209 6.154 7 271.688 6.154 7 271.695 7.180 8 271.703 6.154 7 271.710 4.103 5 271.717 5.129 6 271.725 6.154 7 272.027 7.180 8 272.034 62.569 70 272.042 90.264 100 272.049 134.370 150 272.056 160.013 178 272.064 172.322 192 272.071 161.039 179 272.079 136.422 152 272.086 114.881 128 272.093 100.521 112 272.101 70.775 79 272.108 53.338 59 272.115 32.823 37 272.123 27.695 31 272.130 25.643 29 272.138 20.515 23 272.145 16.412 18 272.152 14.360 16 272.160 6.154 7 272.167 14.360 16 272.174 6.154 7 272.182 6.154 7 272.189 5.129 6 272.204 4.103 5 273.045 4.103 5 273.053 10.257 11 273.060 9.232 10 273.067 19.489 22 273.075 6.154 7 273.082 9.232 10 273.090 5.129 6 273.097 6.154 7 273.104 5.129 6 273.119 6.154 7 //