MassBank Record: MPR02040

Mass Spectrum

Chemical Structure

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
//