MassBank Record: MPR02069

Mass Spectrum

Chemical Structure

ACCESSION: MPR02069
RECORD_TITLE: Baicalein; LC-ESI-TOF; MS2; pos; NIB-0105
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-0105
COMMENT: NIB-0105(+)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.
  122.999 13.332 34
  123.004 29.741 76
  123.009 33.843 86
  123.014 36.920 94
  123.019 17.434 44
  123.024 12.307 31
  123.029 5.128 13
  123.034 8.204 21
  124.023 3.077 8
  169.001 11.281 29
  169.007 8.204 21
  169.013 18.460 47
  169.018 13.332 34
  169.024 13.332 34
  169.030 23.588 60
  169.036 13.332 34
  169.042 7.179 18
  169.047 5.128 13
  169.053 4.102 10
  201.043 4.102 10
  225.049 4.102 10
  225.063 7.179 18
  225.069 4.102 10
  226.063 4.102 10
  253.026 5.128 13
  253.033 10.256 26
  253.040 17.434 44
  253.047 14.358 37
  253.054 15.383 39
  253.062 18.460 47
  253.069 18.460 47
  253.076 9.230 24
  253.083 10.256 26
  253.090 7.179 18
  253.097 5.128 13
  253.111 5.128 13
  270.679 9.230 24
  270.687 14.358 37
  270.694 12.307 31
  270.702 16.409 42
  270.709 10.256 26
  270.716 8.204 21
  270.724 12.307 31
  270.738 6.153 16
  270.782 4.102 10
  271.018 10.256 26
  271.025 34.869 89
  271.033 106.657 272
  271.040 227.672 581
  271.047 305.614 779
  271.055 268.694 685
  271.062 342.534 873
  271.069 391.761 999
  271.077 330.227 842
  271.084 293.308 748
  271.091 222.545 567
  271.099 177.420 452
  271.106 132.296 337
  271.114 96.402 246
  271.121 78.967 201
  271.128 70.763 180
  271.136 51.278 131
  271.143 45.124 115
  271.150 33.843 86
  271.158 24.613 63
  271.165 19.485 50
  271.172 22.562 58
  271.180 11.281 29
  271.187 9.230 24
  271.194 15.383 39
  271.202 6.153 16
  271.209 10.256 26
  271.725 4.102 10
  272.027 7.179 18
  272.034 16.409 42
  272.042 29.741 76
  272.049 50.252 128
  272.056 52.303 133
  272.064 49.226 126
  272.071 54.354 139
  272.079 31.792 81
  272.086 37.945 97
  272.093 35.894 92
  272.101 27.690 71
  272.108 21.537 55
  272.115 9.230 24
  272.123 7.179 18
  272.130 12.307 31
  272.138 7.179 18
  272.145 5.128 13
  272.152 5.128 13
  272.160 5.128 13
  272.182 4.102 10
  273.038 4.102 10
  273.053 4.102 10
  273.060 5.128 13
  273.067 9.230 24
  273.075 8.204 21
  273.082 4.102 10
  273.097 4.102 10
//