MassBank Record: MPR02078

Mass Spectrum

Chemical Structure

ACCESSION: MPR02078
RECORD_TITLE: Baicalein; LC-ESI-TOF; MS2; neg; NIB-0035
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-0035
COMMENT: NIB-0035(-)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.
  136.964 2.051 20
  136.990 2.051 20
  137.000 3.076 29
  139.000 2.051 20
  139.011 2.051 20
  141.058 2.051 20
  143.066 2.051 20
  145.072 2.051 20
  148.134 3.076 29
  151.053 2.051 20
  151.064 3.076 29
  164.970 2.051 20
  164.976 3.076 29
  164.982 2.051 20
  166.899 3.076 29
  166.905 2.051 20
  166.922 3.076 29
  166.945 3.076 29
  167.037 3.076 29
  167.043 3.076 29
  167.078 3.076 29
  169.059 6.152 59
  169.065 9.228 88
  169.071 7.178 69
  169.077 7.178 69
  169.083 6.152 59
  169.088 6.152 59
  169.100 3.076 29
  170.066 3.076 29
  171.041 3.076 29
  171.052 3.076 29
  195.043 4.102 39
  195.062 3.076 29
  197.052 6.152 59
  197.058 7.178 69
  197.065 6.152 59
  197.083 3.076 29
  212.070 5.127 49
  212.077 3.076 29
  212.096 4.102 39
  223.018 4.102 39
  223.031 7.178 69
  223.038 5.127 49
  223.044 4.102 39
  223.051 3.076 29
  223.071 3.076 29
  223.091 3.076 29
  225.051 3.076 29
  241.033 3.076 29
  241.040 4.102 39
  241.047 7.178 69
  241.061 3.076 29
  241.068 5.127 49
  241.075 7.178 69
  241.082 3.076 29
  241.089 3.076 29
  251.015 3.076 29
  251.022 5.127 49
  251.029 3.076 29
  251.036 5.127 49
  251.043 3.076 29
  268.691 3.076 29
  268.976 6.152 59
  268.984 4.102 39
  268.991 13.330 127
  268.998 18.457 176
  269.006 33.838 323
  269.013 39.990 382
  269.020 64.599 617
  269.028 81.005 774
  269.035 97.411 930
  269.042 102.538 979
  269.050 104.589 999
  269.057 70.751 676
  269.064 52.294 499
  269.072 27.685 264
  269.079 15.381 147
  269.086 8.203 78
  269.094 11.279 108
  269.101 3.076 29
  269.108 7.178 69
  269.116 9.228 88
  269.138 5.127 49
  269.152 5.127 49
  269.167 4.102 39
  269.189 3.076 29
  270.004 3.076 29
  270.011 3.076 29
  270.018 7.178 69
  270.026 9.228 88
  270.033 9.228 88
  270.040 11.279 108
  270.048 16.406 157
  270.055 13.330 127
  270.062 10.254 98
  270.070 4.102 39
  270.084 5.127 49
  270.099 3.076 29
  270.114 3.076 29
  270.121 5.127 49
//