MassBank Record: MPR02034



 Baicalin; LC-ESI-TOF; MS2; pos; NIB-0036 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02034
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; pos; NIB-0036
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-0036
COMMENT: NIB-0036(+)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. 123.009 6.154 5 123.019 4.103 3 159.047 4.103 3 253.047 8.206 7 253.054 7.180 6 253.062 8.206 7 253.083 6.154 5 269.886 4.103 3 269.945 4.103 3 270.040 5.129 4 270.047 4.103 3 270.062 10.257 8 270.099 7.180 6 270.194 5.129 4 270.672 10.257 8 270.679 37.952 31 270.687 60.518 50 270.694 77.956 64 270.702 74.879 61 270.709 67.699 56 270.716 42.055 34 270.724 28.721 24 270.731 23.592 19 270.738 9.232 8 270.746 9.232 8 270.753 9.232 8 270.760 6.154 5 270.996 6.154 5 271.010 8.206 7 271.018 44.107 36 271.025 161.041 132 271.033 316.952 260 271.040 421.577 346 271.047 460.555 378 271.055 598.004 490 271.062 813.409 667 271.069 1085.229 890 271.077 1218.574 999 271.084 811.357 665 271.091 528.254 433 271.099 386.702 317 271.106 281.052 230 271.114 255.408 209 271.121 181.555 149 271.128 146.680 120 271.136 114.882 94 271.143 105.651 87 271.150 66.673 55 271.158 64.621 53 271.165 28.721 24 271.172 44.107 36 271.180 36.926 30 271.187 19.489 16 271.194 16.412 13 271.202 8.206 7 271.209 7.180 6 271.688 5.129 4 271.695 6.154 5 271.703 5.129 4 271.710 9.232 8 271.717 8.206 7 271.725 5.129 4 272.020 5.129 4 272.027 19.489 16 272.034 72.827 60 272.042 138.474 114 272.049 185.658 152 272.056 224.636 184 272.064 220.533 181 272.071 259.511 213 272.079 243.099 199 272.086 196.941 161 272.093 166.169 136 272.101 130.268 107 272.108 90.265 74 272.115 62.570 51 272.123 51.287 42 272.130 43.081 35 272.138 31.798 26 272.145 25.643 21 272.152 22.566 18 272.160 22.566 18 272.167 12.309 10 272.174 9.232 8 272.182 12.309 10 272.189 10.257 8 272.197 5.129 4 272.204 6.154 5 273.038 7.180 6 273.045 5.129 4 273.053 14.360 12 273.060 21.540 18 273.067 15.386 13 273.075 9.232 8 273.082 13.335 11 273.090 10.257 8 273.097 9.232 8 273.104 9.232 8 273.112 8.206 7 273.119 7.180 6 //