MassBank Record: MPR02049

Mass Spectrum

Chemical Structure

ACCESSION: MPR02049
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; neg; 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(-)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.
  169.059 4.103 7
  175.009 10.257 17
  175.015 15.386 26
  175.020 18.463 31
  175.026 15.386 26
  175.032 14.360 24
  175.038 7.180 12
  175.044 13.334 22
  175.050 6.154 10
  175.056 6.154 10
  175.068 4.103 7
  175.074 5.129 9
  251.036 4.103 7
  267.001 4.103 7
  267.038 4.103 7
  267.052 5.129 9
  268.017 7.180 12
  268.025 10.257 17
  268.032 7.180 12
  268.039 5.129 9
  268.647 4.103 7
  268.661 11.283 19
  268.669 7.180 12
  268.676 15.386 26
  268.683 22.566 38
  268.691 15.386 26
  268.698 10.257 17
  268.705 16.412 28
  268.713 13.334 22
  268.720 11.283 19
  268.727 11.283 19
  268.742 4.103 7
  268.962 12.309 21
  268.969 18.463 31
  268.976 48.209 81
  268.984 84.110 141
  268.991 133.345 224
  268.998 198.991 334
  269.006 275.921 463
  269.013 284.127 476
  269.020 426.703 715
  269.028 418.497 702
  269.035 559.022 937
  269.042 595.948 999
  269.050 527.224 884
  269.057 368.236 617
  269.064 207.197 347
  269.072 122.062 205
  269.079 101.547 170
  269.086 99.496 167
  269.094 80.007 134
  269.101 70.775 119
  269.108 72.827 122
  269.116 62.569 105
  269.123 69.750 117
  269.130 55.389 93
  269.138 53.338 89
  269.145 37.952 64
  269.152 28.720 48
  269.160 35.900 60
  269.167 15.386 26
  269.174 11.283 19
  269.182 7.180 12
  269.189 6.154 10
  269.196 4.103 7
  269.211 5.129 9
  269.695 5.129 9
  269.974 5.129 9
  269.982 5.129 9
  269.989 10.257 17
  269.996 14.360 24
  270.004 30.772 52
  270.011 44.106 74
  270.018 60.518 101
  270.026 77.955 131
  270.033 112.830 189
  270.040 124.113 208
  270.048 122.062 205
  270.055 88.213 148
  270.062 75.904 127
  270.070 24.617 41
  270.077 23.592 40
  270.084 12.309 21
  270.092 6.154 10
  270.099 12.309 21
  270.106 7.180 12
  270.114 6.154 10
  270.121 8.206 14
  270.128 6.154 10
  270.143 5.129 9
  270.165 7.180 12
  270.172 5.129 9
  270.180 5.129 9
  271.011 9.232 15
  271.018 5.129 9
  271.033 8.206 14
  271.040 6.154 10
  271.047 5.129 9
  271.062 9.232 15
  271.069 8.206 14
//