MassBank Record: MPR02044

Mass Spectrum

Chemical Structure

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
//