MassBank Record: MPR02079

Mass Spectrum

Chemical Structure

ACCESSION: MPR02079
RECORD_TITLE: Baicalein; LC-ESI-TOF; MS2; neg; NIB-0036
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-0036
COMMENT: NIB-0036(-)baicaleinMS2.jdx
COMMENT: OUGON
CH$NAME: Baicalein
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C15H10O5
CH$EXACT_MASS: 270.05282
CH$SMILES: c(c3)ccc(c3)C(=C2)Oc(c1)c(C(=O)2)c(O)c(O)c(O)1
CH$IUPAC: InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
CH$LINK: CAS 491-67-8
CH$LINK: NIKKAJI J22.048E
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$FOCUSED_ION: PRECURSOR_M/Z 269
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  116.910 1.024 43
  120.606 1.024 43
  124.016 1.024 43
  127.025 1.024 43
  131.886 1.024 43
  132.086 1.024 43
  134.838 1.024 43
  136.964 1.024 43
  136.990 1.024 43
  137.000 1.024 43
  138.017 1.024 43
  139.000 1.024 43
  139.021 1.024 43
  141.084 1.024 43
  141.860 1.024 43
  142.047 1.024 43
  142.724 1.024 43
  143.869 1.024 43
  145.040 1.024 43
  145.088 1.024 43
  146.037 1.024 43
  146.242 1.024 43
  146.951 1.024 43
  148.134 1.024 43
  148.951 1.024 43
  150.801 1.024 43
  151.988 1.024 43
  152.485 1.024 43
  153.092 1.024 43
  154.444 1.024 43
  154.483 1.024 43
  154.928 1.024 43
  155.056 1.024 43
  159.534 1.024 43
  160.886 1.024 43
  164.919 2.049 87
  164.924 1.024 43
  164.930 1.024 43
  164.936 1.024 43
  164.942 1.024 43
  164.959 1.024 43
  164.965 1.024 43
  164.982 1.024 43
  165.011 1.024 43
  165.321 1.024 43
  165.930 1.024 43
  165.948 1.024 43
  165.965 1.024 43
  166.783 1.024 43
  166.870 1.024 43
  166.893 2.049 87
  166.899 1.024 43
  166.905 1.024 43
  166.910 1.024 43
  166.922 2.049 87
  166.928 2.049 87
  166.934 2.049 87
  166.939 1.024 43
  166.945 2.049 87
  166.951 2.049 87
  166.957 1.024 43
  169.059 2.049 87
  169.077 2.049 87
  169.088 2.049 87
  169.094 2.049 87
  197.065 2.049 87
  212.070 3.073 130
  212.096 3.073 130
  212.116 2.049 87
  223.051 2.049 87
  241.061 4.097 174
  242.047 2.049 87
  251.036 2.049 87
  252.057 2.049 87
  268.683 3.073 130
  268.713 2.049 87
  268.976 3.073 130
  268.991 3.073 130
  268.998 5.121 217
  269.006 7.170 304
  269.013 15.364 652
  269.020 10.243 434
  269.028 12.291 521
  269.035 20.486 869
  269.042 23.558 999
  269.050 18.437 782
  269.057 20.486 869
  269.064 16.389 695
  269.072 7.170 304
  269.079 5.121 217
  269.086 2.049 87
  269.130 3.073 130
  269.248 2.049 87
  269.989 3.073 130
  270.033 2.049 87
  270.055 6.146 261
  270.062 3.073 130
  270.084 2.049 87
  270.114 2.049 87
  270.121 2.049 87
//