MassBank Record: MPR02051

Mass Spectrum

Chemical Structure

ACCESSION: MPR02051
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; neg; NIB-0059
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-0059
COMMENT: NIB-0059(-)baicalinMS2.jdx
COMMENT: OUGON
CH$NAME: Baicalin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C21H18O11
CH$EXACT_MASS: 446.08491
CH$SMILES: c(c4)ccc(c4)C(=C3)Oc(c1)c(C(=O)3)c(O)c(O)c1O[C@]([H])(O2)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C(O)=O)2
CH$IUPAC: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
CH$LINK: CAS 21967-41-9
CH$LINK: KEGG C10025
CH$LINK: NIKKAJI J94.473D
AC$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 445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  114.999 1.026 5
  115.004 1.026 5
  116.895 1.026 5
  116.929 1.026 5
  117.001 1.026 5
  117.011 1.026 5
  117.021 1.026 5
  121.048 1.026 5
  121.314 1.026 5
  123.008 1.026 5
  128.972 1.026 5
  128.997 1.026 5
  129.028 1.026 5
  136.969 1.026 5
  141.052 1.026 5
  141.068 1.026 5
  142.094 1.026 5
  143.028 1.026 5
  143.039 1.026 5
  143.740 1.026 5
  145.978 1.026 5
  156.836 1.026 5
  157.032 1.026 5
  158.036 1.026 5
  165.022 1.026 5
  175.020 4.103 19
  175.032 5.128 23
  175.038 6.154 28
  243.866 2.051 9
  251.043 2.051 9
  256.110 2.051 9
  267.016 2.051 9
  267.703 2.051 9
  268.003 3.077 14
  268.010 2.051 9
  268.025 2.051 9
  268.032 3.077 14
  268.039 2.051 9
  268.061 2.051 9
  268.120 2.051 9
  268.171 2.051 9
  268.661 3.077 14
  268.683 5.128 23
  268.691 3.077 14
  268.698 3.077 14
  268.705 3.077 14
  268.713 6.154 28
  268.720 2.051 9
  268.727 2.051 9
  268.852 3.077 14
  268.969 4.103 19
  268.976 4.103 19
  268.984 11.283 51
  268.991 19.488 88
  268.998 40.002 181
  269.006 58.465 265
  269.013 76.927 348
  269.020 96.416 437
  269.028 140.521 637
  269.035 157.958 716
  269.042 220.525 999
  269.050 208.217 943
  269.057 114.878 520
  269.064 74.876 339
  269.072 46.156 209
  269.079 15.385 70
  269.086 14.360 65
  269.094 13.334 60
  269.101 6.154 28
  269.108 7.180 33
  269.116 11.283 51
  269.123 9.231 42
  269.130 7.180 33
  269.138 6.154 28
  269.145 8.206 37
  269.152 5.128 23
  269.167 2.051 9
  269.174 3.077 14
  269.182 2.051 9
  269.681 3.077 14
  269.695 2.051 9
  270.004 8.206 37
  270.011 3.077 14
  270.018 3.077 14
  270.026 17.437 79
  270.033 10.257 46
  270.040 15.385 70
  270.048 22.565 102
  270.055 13.334 60
  270.062 13.334 60
  270.070 7.180 33
  270.077 7.180 33
  270.084 2.051 9
  270.099 3.077 14
  270.106 2.051 9
  271.033 3.077 14
  271.040 2.051 9
  271.047 4.103 19
  271.069 3.077 14
  363.889 2.051 9
//