MassBank Record: MPR02050

Mass Spectrum

Chemical Structure

ACCESSION: MPR02050
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; neg; NIB-0057
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-0057
COMMENT: NIB-0057(-)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.
  129.007 4.103 8
  129.012 3.077 6
  129.017 5.128 9
  157.032 3.077 6
  169.059 3.077 6
  175.009 6.154 11
  175.015 8.205 15
  175.020 14.359 26
  175.026 15.385 28
  175.032 10.257 19
  175.038 14.359 26
  175.044 5.128 9
  175.050 7.180 13
  175.056 5.128 9
  175.062 6.154 11
  223.031 3.077 6
  241.040 3.077 6
  267.016 4.103 8
  267.023 5.128 9
  267.030 4.103 8
  267.082 4.103 8
  268.010 6.154 11
  268.017 8.205 15
  268.025 6.154 11
  268.032 8.205 15
  268.046 12.308 23
  268.200 4.103 8
  268.647 6.154 11
  268.654 6.154 11
  268.661 9.231 17
  268.669 13.333 25
  268.676 7.180 13
  268.683 17.436 32
  268.691 14.359 26
  268.698 17.436 32
  268.705 11.282 21
  268.713 7.180 13
  268.720 7.180 13
  268.727 5.128 9
  268.962 10.257 19
  268.969 12.308 23
  268.976 44.103 81
  268.984 87.181 161
  268.991 142.566 262
  268.998 189.746 349
  269.006 252.311 465
  269.013 299.491 551
  269.020 342.568 631
  269.028 367.184 676
  269.035 478.980 882
  269.042 542.571 999
  269.050 472.826 871
  269.057 368.210 678
  269.064 182.566 336
  269.072 99.488 183
  269.079 80.001 147
  269.086 74.873 138
  269.094 68.719 127
  269.101 78.975 145
  269.108 57.437 106
  269.116 45.129 83
  269.123 43.077 79
  269.130 31.795 59
  269.138 38.975 72
  269.145 37.949 70
  269.152 20.513 38
  269.160 17.436 32
  269.167 17.436 32
  269.174 14.359 26
  269.182 10.257 19
  269.189 6.154 11
  269.196 8.205 15
  269.659 4.103 8
  269.974 4.103 8
  269.982 8.205 15
  269.989 12.308 23
  269.996 16.410 30
  270.004 26.667 49
  270.011 51.283 94
  270.018 48.206 89
  270.026 74.873 138
  270.033 89.232 164
  270.040 99.488 183
  270.048 109.745 202
  270.055 81.027 149
  270.062 59.488 110
  270.070 29.744 55
  270.077 13.333 25
  270.084 12.308 23
  270.092 7.180 13
  270.099 5.128 9
  270.106 5.128 9
  270.114 4.103 8
  270.165 4.103 8
  271.018 4.103 8
  271.033 6.154 11
  271.040 4.103 8
  271.047 7.180 13
  271.055 8.205 15
  271.062 4.103 8
//