MassBank Record: MPR02044
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Baicalin; LC-ESI-TOF; MS2; pos; NIB-0174
Mass Spectrum
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Chemical Structure

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ACCESSION: MPR02044
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; pos; NIB-0174
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-0174
COMMENT: NIB-0174(+)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.
113.037 2.051 4
123.009 2.051 4
123.039 2.051 4
159.024 2.051 4
159.047 4.102 7
169.024 4.102 7
225.063 3.077 5
241.083 2.051 4
242.049 3.077 5
242.056 2.051 4
242.091 3.077 5
243.072 3.077 5
253.097 3.077 5
269.079 3.077 5
270.003 4.102 7
270.033 5.128 9
270.040 3.077 5
270.047 4.102 7
270.055 5.128 9
270.062 4.102 7
270.069 4.102 7
270.077 3.077 5
270.187 3.077 5
270.679 8.205 14
270.687 23.589 41
270.694 24.615 43
270.702 22.564 39
270.709 23.589 41
270.716 19.487 34
270.724 6.154 11
270.731 4.102 7
270.738 7.179 13
270.746 5.128 9
270.775 3.077 5
270.827 5.128 9
270.863 3.077 5
271.010 3.077 5
271.018 12.307 21
271.025 71.793 125
271.033 159.997 279
271.040 304.609 531
271.047 356.915 622
271.055 348.710 608
271.062 450.247 785
271.069 505.630 881
271.077 573.321 999
271.084 468.708 817
271.091 311.788 543
271.099 236.918 413
271.106 184.611 322
271.114 124.100 216
271.121 112.818 197
271.128 88.203 154
271.136 84.101 147
271.143 65.640 114
271.150 51.281 89
271.158 35.897 63
271.165 32.820 57
271.172 21.538 38
271.180 19.487 34
271.187 14.359 25
271.194 14.359 25
271.202 5.128 9
271.209 5.128 9
271.695 3.077 5
271.703 5.128 9
271.710 3.077 5
271.717 3.077 5
272.027 10.256 18
272.034 19.487 34
272.042 42.050 73
272.049 68.716 120
272.056 73.845 129
272.064 99.485 173
272.071 83.075 145
272.079 81.024 141
272.086 66.665 116
272.093 39.999 70
272.101 20.512 36
272.108 33.845 59
272.115 21.538 38
272.123 13.333 23
272.130 11.282 20
272.138 8.205 14
272.152 8.205 14
272.167 7.179 13
272.174 3.077 5
272.182 4.102 7
272.189 3.077 5
273.045 4.102 7
273.053 4.102 7
273.060 6.154 11
273.075 5.128 9
273.082 5.128 9
273.090 5.128 9
273.097 7.179 13
273.104 4.102 7
273.112 3.077 5
273.119 3.077 5
344.063 3.077 5
//