MassBank Record: MPR02040
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Baicalin; LC-ESI-TOF; MS2; pos; NIB-0106
Mass Spectrum
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Chemical Structure

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ACCESSION: MPR02040
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; pos; NIB-0106
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-0106
COMMENT: NIB-0106(+)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.
105.052 1.025 6
113.014 1.025 6
113.023 2.051 11
113.047 1.025 6
115.056 1.025 6
123.004 1.025 6
125.576 1.025 6
130.870 1.025 6
148.838 1.025 6
151.017 1.025 6
152.824 1.025 6
157.074 1.025 6
159.030 1.025 6
159.047 1.025 6
166.235 1.025 6
168.020 1.025 6
169.042 1.025 6
170.982 1.025 6
173.534 1.025 6
175.157 1.025 6
182.981 1.025 6
183.047 1.025 6
193.186 1.025 6
195.067 1.025 6
195.817 1.025 6
211.396 1.025 6
220.586 1.025 6
221.077 1.025 6
225.056 1.025 6
227.133 1.025 6
235.049 1.025 6
235.282 1.025 6
236.002 1.025 6
241.055 2.051 11
270.062 2.051 11
270.150 3.076 17
270.187 2.051 11
270.679 2.051 11
270.687 4.102 22
270.694 5.127 28
270.702 7.178 39
270.709 11.280 61
270.716 5.127 28
270.724 3.076 17
270.738 2.051 11
270.760 5.127 28
270.812 2.051 11
270.937 2.051 11
270.944 2.051 11
271.018 5.127 28
271.025 13.330 73
271.033 39.991 218
271.040 94.338 513
271.047 124.075 675
271.055 169.193 921
271.062 183.548 999
271.069 176.371 960
271.077 168.167 915
271.084 114.846 625
271.091 120.998 659
271.099 67.677 368
271.106 50.245 273
271.114 46.143 251
271.121 33.839 184
271.128 21.534 117
271.136 25.635 140
271.143 18.457 100
271.150 11.280 61
271.158 13.330 73
271.165 10.254 56
271.172 9.229 50
271.180 4.102 22
271.194 3.076 17
271.202 3.076 17
271.217 3.076 17
272.027 3.076 17
272.042 6.152 33
272.049 16.407 89
272.056 19.483 106
272.064 28.711 156
272.071 23.584 128
272.079 17.432 95
272.086 17.432 95
272.093 12.305 67
272.101 13.330 73
272.108 4.102 22
272.115 5.127 28
272.123 5.127 28
272.130 4.102 22
272.138 2.051 11
272.167 2.051 11
272.691 2.051 11
273.038 2.051 11
273.045 2.051 11
273.053 4.102 22
273.060 5.127 28
273.075 2.051 11
273.090 3.076 17
273.119 2.051 11
273.126 2.051 11
//