MassBank Record: MPR02045

Mass Spectrum

Chemical Structure

ACCESSION: MPR02045
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; pos; NIB-0175
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-0175
COMMENT: NIB-0175(+)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.
  123.014 3.077 5
  241.069 3.077 5
  242.056 7.179 12
  242.070 3.077 5
  253.069 3.077 5
  253.083 3.077 5
  269.064 3.077 5
  269.945 3.077 5
  270.003 3.077 5
  270.018 3.077 5
  270.033 3.077 5
  270.047 5.128 9
  270.055 9.231 16
  270.062 4.103 7
  270.069 4.103 7
  270.077 4.103 7
  270.091 3.077 5
  270.106 3.077 5
  270.128 4.103 7
  270.136 3.077 5
  270.319 3.077 5
  270.672 7.179 12
  270.679 11.282 19
  270.687 26.667 45
  270.694 29.744 50
  270.702 27.692 47
  270.709 21.538 37
  270.716 21.538 37
  270.724 5.128 9
  270.731 7.179 12
  270.738 5.128 9
  270.746 3.077 5
  270.760 3.077 5
  270.841 3.077 5
  271.010 3.077 5
  271.018 10.256 17
  271.025 62.564 106
  271.033 152.821 259
  271.040 281.026 477
  271.047 355.897 604
  271.055 377.436 640
  271.062 420.513 714
  271.069 535.385 908
  271.077 588.718 999
  271.084 420.513 714
  271.091 317.949 540
  271.099 260.513 442
  271.106 178.462 303
  271.114 148.718 252
  271.121 133.333 226
  271.128 101.538 172
  271.136 87.179 148
  271.143 56.410 96
  271.150 40.000 68
  271.158 40.000 68
  271.165 32.821 56
  271.172 19.487 33
  271.180 20.513 35
  271.187 14.359 24
  271.194 14.359 24
  271.202 9.231 16
  271.209 3.077 5
  271.217 3.077 5
  271.688 4.103 7
  271.695 4.103 7
  271.703 9.231 16
  271.710 4.103 7
  272.027 7.179 12
  272.034 26.667 45
  272.042 34.872 59
  272.049 47.179 80
  272.056 85.128 144
  272.064 103.590 176
  272.071 99.487 169
  272.079 90.256 153
  272.086 69.744 118
  272.093 53.333 91
  272.101 44.103 75
  272.108 33.846 57
  272.115 23.590 40
  272.123 18.462 31
  272.130 16.410 28
  272.138 15.385 26
  272.145 11.282 19
  272.152 10.256 17
  272.160 6.154 10
  272.167 5.128 9
  272.174 4.103 7
  272.182 4.103 7
  273.045 5.128 9
  273.053 6.154 10
  273.060 6.154 10
  273.067 8.205 14
  273.075 6.154 10
  273.082 7.179 12
  273.090 6.154 10
  273.097 4.103 7
  273.104 3.077 5
  273.126 3.077 5
  273.134 4.103 7
//