MassBank Record: MPR02051



 Baicalin; LC-ESI-TOF; MS2; neg; NIB-0059 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02051
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; neg; NIB-0059
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-0059
COMMENT: NIB-0059(-)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. 114.999 1.026 5 115.004 1.026 5 116.895 1.026 5 116.929 1.026 5 117.001 1.026 5 117.011 1.026 5 117.021 1.026 5 121.048 1.026 5 121.314 1.026 5 123.008 1.026 5 128.972 1.026 5 128.997 1.026 5 129.028 1.026 5 136.969 1.026 5 141.052 1.026 5 141.068 1.026 5 142.094 1.026 5 143.028 1.026 5 143.039 1.026 5 143.740 1.026 5 145.978 1.026 5 156.836 1.026 5 157.032 1.026 5 158.036 1.026 5 165.022 1.026 5 175.020 4.103 19 175.032 5.128 23 175.038 6.154 28 243.866 2.051 9 251.043 2.051 9 256.110 2.051 9 267.016 2.051 9 267.703 2.051 9 268.003 3.077 14 268.010 2.051 9 268.025 2.051 9 268.032 3.077 14 268.039 2.051 9 268.061 2.051 9 268.120 2.051 9 268.171 2.051 9 268.661 3.077 14 268.683 5.128 23 268.691 3.077 14 268.698 3.077 14 268.705 3.077 14 268.713 6.154 28 268.720 2.051 9 268.727 2.051 9 268.852 3.077 14 268.969 4.103 19 268.976 4.103 19 268.984 11.283 51 268.991 19.488 88 268.998 40.002 181 269.006 58.465 265 269.013 76.927 348 269.020 96.416 437 269.028 140.521 637 269.035 157.958 716 269.042 220.525 999 269.050 208.217 943 269.057 114.878 520 269.064 74.876 339 269.072 46.156 209 269.079 15.385 70 269.086 14.360 65 269.094 13.334 60 269.101 6.154 28 269.108 7.180 33 269.116 11.283 51 269.123 9.231 42 269.130 7.180 33 269.138 6.154 28 269.145 8.206 37 269.152 5.128 23 269.167 2.051 9 269.174 3.077 14 269.182 2.051 9 269.681 3.077 14 269.695 2.051 9 270.004 8.206 37 270.011 3.077 14 270.018 3.077 14 270.026 17.437 79 270.033 10.257 46 270.040 15.385 70 270.048 22.565 102 270.055 13.334 60 270.062 13.334 60 270.070 7.180 33 270.077 7.180 33 270.084 2.051 9 270.099 3.077 14 270.106 2.051 9 271.033 3.077 14 271.040 2.051 9 271.047 4.103 19 271.069 3.077 14 363.889 2.051 9 //