MassBank Record: MPR02064

Mass Spectrum

Chemical Structure

ACCESSION: MPR02064
RECORD_TITLE: Baicalein; LC-ESI-TOF; MS2; pos; 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$FOCUSED_ION: PRECURSOR_M/Z 271
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  122.994 2.051 12
  122.999 4.101 24
  123.004 10.254 60
  123.009 17.431 102
  123.014 21.533 126
  123.019 15.381 90
  123.024 4.101 24
  123.029 2.051 12
  123.039 2.051 12
  139.010 2.051 12
  140.003 3.076 18
  141.010 2.051 12
  141.031 2.051 12
  141.073 2.051 12
  151.033 2.051 12
  168.015 2.051 12
  168.020 3.076 18
  169.001 3.076 18
  169.007 6.152 36
  169.013 9.228 54
  169.018 10.254 60
  169.024 8.203 48
  169.030 7.178 42
  169.036 8.203 48
  169.042 2.051 12
  169.047 2.051 12
  169.053 4.101 24
  169.071 3.076 18
  169.082 2.051 12
  170.025 3.076 18
  170.031 3.076 18
  170.043 2.051 12
  214.036 2.051 12
  214.043 3.076 18
  214.062 2.051 12
  225.043 3.076 18
  225.076 3.076 18
  253.026 3.076 18
  253.033 8.203 48
  253.040 7.178 42
  253.047 9.228 54
  253.054 5.127 30
  253.062 7.178 42
  253.069 5.127 30
  253.076 3.076 18
  253.083 3.076 18
  253.118 3.076 18
  270.040 3.076 18
  270.077 3.076 18
  270.687 4.101 24
  270.694 7.178 42
  270.702 6.152 36
  270.709 7.178 42
  270.716 3.076 18
  270.724 4.101 24
  270.731 4.101 24
  270.738 3.076 18
  271.025 6.152 36
  271.033 35.888 209
  271.040 97.410 568
  271.047 120.993 706
  271.055 141.501 826
  271.062 157.907 921
  271.069 171.236 999
  271.077 169.186 987
  271.084 137.399 802
  271.091 102.537 598
  271.099 75.877 443
  271.106 65.623 383
  271.114 48.192 281
  271.121 44.091 257
  271.128 24.609 144
  271.136 24.609 144
  271.143 15.381 90
  271.150 21.533 126
  271.158 18.457 108
  271.165 11.279 66
  271.172 5.127 30
  271.180 5.127 30
  271.187 4.101 24
  271.194 3.076 18
  271.202 7.178 42
  271.209 3.076 18
  271.217 3.076 18
  272.042 9.228 54
  272.049 13.330 78
  272.056 17.431 102
  272.064 19.482 114
  272.071 29.736 173
  272.079 24.609 144
  272.086 13.330 78
  272.093 14.355 84
  272.101 9.228 54
  272.108 10.254 60
  272.115 9.228 54
  272.123 4.101 24
  272.130 7.178 42
  272.138 4.101 24
  273.067 3.076 18
  273.075 3.076 18
//