MassBank Record: MPR02073

Mass Spectrum

Chemical Structure

ACCESSION: MPR02073
RECORD_TITLE: Baicalein; LC-ESI-TOF; MS2; pos; NIB-0167
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-0167
COMMENT: NIB-0167(+)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$FOCUSED_ION: PRECURSOR_M/Z 271
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  105.066 1.024 24
  110.989 1.024 24
  114.922 1.024 24
  117.089 1.024 24
  119.075 1.024 24
  120.077 1.024 24
  122.994 1.024 24
  122.999 2.048 48
  123.004 1.024 24
  123.009 2.048 48
  123.014 4.096 95
  123.019 2.048 48
  123.024 2.048 48
  123.029 1.024 24
  123.034 1.024 24
  123.039 1.024 24
  124.008 1.024 24
  124.058 1.024 24
  124.980 1.024 24
  127.022 1.024 24
  129.040 1.024 24
  130.068 1.024 24
  130.962 1.024 24
  131.054 1.024 24
  131.715 1.024 24
  132.923 1.024 24
  133.093 1.024 24
  133.109 1.024 24
  135.127 1.024 24
  139.892 1.024 24
  139.955 1.024 24
  140.003 1.024 24
  140.014 1.024 24
  141.015 1.024 24
  141.068 2.048 48
  141.105 1.024 24
  143.093 1.024 24
  147.136 1.024 24
  148.975 1.024 24
  149.750 1.024 24
  149.849 1.024 24
  149.953 2.048 48
  150.150 1.024 24
  150.962 1.024 24
  151.022 1.024 24
  155.098 1.024 24
  158.023 1.024 24
  158.974 1.024 24
  169.007 3.072 71
  169.013 2.048 48
  169.024 2.048 48
  170.037 2.048 48
  197.083 2.048 48
  214.017 2.048 48
  225.063 2.048 48
  225.136 2.048 48
  253.019 2.048 48
  253.026 2.048 48
  253.033 2.048 48
  253.040 2.048 48
  253.047 2.048 48
  253.069 3.072 71
  253.083 3.072 71
  253.097 2.048 48
  253.104 2.048 48
  270.341 2.048 48
  270.532 2.048 48
  270.702 3.072 71
  271.025 2.048 48
  271.033 11.265 262
  271.040 16.385 381
  271.047 31.746 737
  271.055 43.010 999
  271.062 27.649 642
  271.069 35.842 833
  271.077 23.553 547
  271.084 27.649 642
  271.091 24.577 571
  271.099 19.457 452
  271.106 19.457 452
  271.114 4.096 95
  271.121 6.144 143
  271.128 13.313 309
  271.136 4.096 95
  271.143 5.120 119
  271.150 4.096 95
  271.158 2.048 48
  271.165 2.048 48
  272.049 3.072 71
  272.056 4.096 95
  272.064 4.096 95
  272.071 9.216 214
  272.079 5.120 119
  272.086 3.072 71
  272.093 4.096 95
  272.101 2.048 48
  272.115 2.048 48
  272.123 2.048 48
  272.130 2.048 48
  273.126 3.072 71
//