MassBank Record: MPR02038



 Baicalin; LC-ESI-TOF; MS2; pos; NIB-0089 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02038
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; pos; NIB-0089
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-0089
COMMENT: NIB-0089(+)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. 113.023 2.051 4 123.009 3.077 7 149.013 2.051 4 159.024 2.051 4 159.069 2.051 4 169.024 3.077 7 242.063 2.051 4 253.047 4.102 9 253.069 2.051 4 269.901 2.051 4 269.923 2.051 4 269.974 2.051 4 270.025 2.051 4 270.040 2.051 4 270.047 3.077 7 270.055 2.051 4 270.069 2.051 4 270.077 2.051 4 270.091 2.051 4 270.121 2.051 4 270.194 2.051 4 270.202 2.051 4 270.341 2.051 4 270.385 2.051 4 270.481 2.051 4 270.672 2.051 4 270.679 12.307 27 270.687 13.332 29 270.694 13.332 29 270.702 18.460 40 270.709 18.460 40 270.716 17.434 38 270.724 13.332 29 270.731 8.204 18 270.738 5.128 11 270.746 5.128 11 270.753 3.077 7 270.760 2.051 4 270.768 4.102 9 270.782 2.051 4 271.010 5.128 11 271.018 10.256 22 271.025 51.278 112 271.033 147.679 323 271.040 247.158 540 271.047 326.125 712 271.055 338.432 739 271.062 364.071 795 271.069 457.396 999 271.077 450.217 983 271.084 363.045 793 271.091 259.464 567 271.099 195.880 428 271.106 146.654 320 271.114 112.811 246 271.121 104.606 228 271.128 76.916 168 271.136 55.380 121 271.143 63.584 139 271.150 41.022 90 271.158 31.792 69 271.165 25.639 56 271.172 16.409 36 271.180 13.332 29 271.187 16.409 36 271.194 5.128 11 271.202 5.128 11 271.209 3.077 7 271.217 4.102 9 271.688 3.077 7 271.695 7.179 16 271.717 2.051 4 272.027 12.307 27 272.034 13.332 29 272.042 29.741 65 272.049 46.150 101 272.056 64.610 141 272.064 77.942 170 272.071 62.559 137 272.079 60.508 132 272.086 43.073 94 272.093 32.818 72 272.101 29.741 65 272.108 22.562 49 272.115 15.383 34 272.123 13.332 29 272.130 9.230 20 272.138 7.179 16 272.145 3.077 7 272.152 6.153 13 272.160 8.204 18 272.167 3.077 7 273.045 2.051 4 273.060 3.077 7 273.067 4.102 9 273.075 6.153 13 273.082 5.128 11 273.097 2.051 4 273.104 2.051 4 273.126 2.051 4 //