MassBank Record: MPR02031



 Baicalin; LC-ESI-TOF; MS2; pos; NIB-0001 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02031
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; pos; NIB-0001
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-0001
COMMENT: NIB-0001(+)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. 123.004 10.257 6 123.009 17.438 10 123.014 19.489 11 123.019 13.335 7 159.030 9.232 5 169.030 10.257 6 253.040 14.360 8 253.047 20.515 11 253.054 9.232 5 253.062 15.386 8 253.069 14.360 8 269.989 9.232 5 270.040 10.257 6 270.062 11.283 6 270.069 13.335 7 270.077 9.232 5 270.128 11.283 6 270.194 9.232 5 270.672 45.133 25 270.679 111.807 61 270.687 179.506 98 270.694 195.918 107 270.702 162.068 89 270.709 114.884 63 270.716 62.571 34 270.724 29.747 16 270.731 18.463 10 270.738 13.335 7 270.753 11.283 6 270.782 9.232 5 270.856 9.232 5 271.010 19.489 11 271.018 93.343 51 271.025 296.441 163 271.033 530.312 291 271.040 549.801 301 271.047 576.470 316 271.055 1006.259 552 271.062 1537.596 843 271.069 1821.729 999 271.077 1374.502 754 271.084 750.848 412 271.091 464.664 255 271.099 356.960 196 271.106 233.871 128 271.114 116.935 64 271.121 60.519 33 271.128 55.390 30 271.136 34.875 19 271.143 21.541 12 271.150 14.360 8 271.158 11.283 6 271.371 13.335 7 271.379 101.549 56 271.386 206.175 113 271.393 87.189 48 271.401 27.695 15 271.408 11.283 6 271.703 16.412 9 271.710 12.309 7 271.717 13.335 7 271.725 11.283 6 271.732 10.257 6 272.020 13.335 7 272.027 57.442 32 272.034 192.841 106 272.042 320.033 175 272.049 385.681 211 272.056 462.612 254 272.064 508.771 279 272.071 620.578 340 272.079 624.681 343 272.086 492.359 270 272.093 368.244 202 272.101 263.617 145 272.108 226.690 124 272.115 154.888 85 272.123 149.759 82 272.130 106.678 59 272.138 91.292 50 272.145 80.008 44 272.152 57.442 32 272.160 45.133 25 272.167 32.824 18 272.174 27.695 15 272.182 23.592 13 272.189 21.541 12 272.197 13.335 7 272.204 16.412 9 273.038 17.438 10 273.045 26.669 15 273.053 36.927 20 273.060 61.545 34 273.067 45.133 25 273.075 55.390 30 273.082 46.159 25 273.090 28.721 16 273.097 15.386 8 273.104 18.463 10 273.112 12.309 7 //