MassBank Record: MPR02049



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


ACCESSION: MPR02049
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; neg; 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 445 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 169.059 4.103 7 175.009 10.257 17 175.015 15.386 26 175.020 18.463 31 175.026 15.386 26 175.032 14.360 24 175.038 7.180 12 175.044 13.334 22 175.050 6.154 10 175.056 6.154 10 175.068 4.103 7 175.074 5.129 9 251.036 4.103 7 267.001 4.103 7 267.038 4.103 7 267.052 5.129 9 268.017 7.180 12 268.025 10.257 17 268.032 7.180 12 268.039 5.129 9 268.647 4.103 7 268.661 11.283 19 268.669 7.180 12 268.676 15.386 26 268.683 22.566 38 268.691 15.386 26 268.698 10.257 17 268.705 16.412 28 268.713 13.334 22 268.720 11.283 19 268.727 11.283 19 268.742 4.103 7 268.962 12.309 21 268.969 18.463 31 268.976 48.209 81 268.984 84.110 141 268.991 133.345 224 268.998 198.991 334 269.006 275.921 463 269.013 284.127 476 269.020 426.703 715 269.028 418.497 702 269.035 559.022 937 269.042 595.948 999 269.050 527.224 884 269.057 368.236 617 269.064 207.197 347 269.072 122.062 205 269.079 101.547 170 269.086 99.496 167 269.094 80.007 134 269.101 70.775 119 269.108 72.827 122 269.116 62.569 105 269.123 69.750 117 269.130 55.389 93 269.138 53.338 89 269.145 37.952 64 269.152 28.720 48 269.160 35.900 60 269.167 15.386 26 269.174 11.283 19 269.182 7.180 12 269.189 6.154 10 269.196 4.103 7 269.211 5.129 9 269.695 5.129 9 269.974 5.129 9 269.982 5.129 9 269.989 10.257 17 269.996 14.360 24 270.004 30.772 52 270.011 44.106 74 270.018 60.518 101 270.026 77.955 131 270.033 112.830 189 270.040 124.113 208 270.048 122.062 205 270.055 88.213 148 270.062 75.904 127 270.070 24.617 41 270.077 23.592 40 270.084 12.309 21 270.092 6.154 10 270.099 12.309 21 270.106 7.180 12 270.114 6.154 10 270.121 8.206 14 270.128 6.154 10 270.143 5.129 9 270.165 7.180 12 270.172 5.129 9 270.180 5.129 9 271.011 9.232 15 271.018 5.129 9 271.033 8.206 14 271.040 6.154 10 271.047 5.129 9 271.062 9.232 15 271.069 8.206 14 //