MassBank Record: MPR02056

Mass Spectrum

Chemical Structure

ACCESSION: MPR02056
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; neg; NIB-0142
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-0142
COMMENT: NIB-0142(-)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.
  115.028 2.051 6
  117.016 2.051 6
  129.002 2.051 6
  129.023 2.051 6
  156.825 2.051 6
  159.055 2.051 6
  167.055 2.051 6
  169.048 2.051 6
  175.009 5.129 14
  175.015 3.077 8
  175.020 6.154 17
  175.026 9.231 25
  175.032 8.206 23
  175.038 5.129 14
  175.044 4.103 11
  175.050 2.051 6
  175.056 2.051 6
  176.033 2.051 6
  197.052 2.051 6
  223.044 2.051 6
  239.053 2.051 6
  240.735 2.051 6
  251.100 2.051 6
  267.016 5.129 14
  267.023 3.077 8
  267.030 6.154 17
  267.045 5.129 14
  267.988 3.077 8
  267.995 4.103 11
  268.010 5.129 14
  268.025 9.231 25
  268.032 8.206 23
  268.039 3.077 8
  268.046 7.180 20
  268.054 4.103 11
  268.661 5.129 14
  268.669 6.154 17
  268.676 6.154 17
  268.683 12.308 34
  268.691 7.180 20
  268.698 11.283 31
  268.705 4.103 11
  268.713 8.206 23
  268.720 4.103 11
  268.727 3.077 8
  268.969 4.103 11
  268.976 10.257 28
  268.984 26.668 73
  268.991 57.440 158
  268.998 95.391 262
  269.006 124.110 341
  269.013 185.653 511
  269.020 220.527 607
  269.028 240.015 660
  269.035 322.072 886
  269.042 363.100 999
  269.050 346.688 954
  269.057 255.401 703
  269.064 160.010 440
  269.072 72.825 200
  269.079 43.080 119
  269.086 25.643 71
  269.094 26.668 73
  269.101 16.411 45
  269.108 17.437 48
  269.116 24.617 68
  269.123 14.360 40
  269.130 12.308 34
  269.138 8.206 23
  269.145 12.308 34
  269.152 9.231 25
  269.160 12.308 34
  269.167 6.154 17
  269.174 4.103 11
  269.182 3.077 8
  269.189 3.077 8
  269.204 3.077 8
  269.688 6.154 17
  269.703 3.077 8
  269.710 3.077 8
  269.996 6.154 17
  270.004 13.334 37
  270.011 13.334 37
  270.018 28.720 79
  270.026 31.797 87
  270.033 38.977 107
  270.040 49.234 135
  270.048 44.105 121
  270.055 51.285 141
  270.062 30.771 85
  270.070 19.488 54
  270.077 6.154 17
  270.084 6.154 17
  270.092 3.077 8
  270.099 6.154 17
  270.143 3.077 8
  271.018 3.077 8
  271.040 5.129 14
  271.055 4.103 11
  271.062 4.103 11
//