MassBank Record: MPR02051
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Baicalin; LC-ESI-TOF; MS2; neg; NIB-0059
Mass Spectrum
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Chemical Structure

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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
//