MassBank Record: MPR02057

Mass Spectrum

Chemical Structure

ACCESSION: MPR02057
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; neg; NIB-0145
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-0145
COMMENT: NIB-0145(-)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.
  175.015 17.437 26
  175.020 20.514 30
  175.026 29.745 44
  175.032 10.257 15
  175.038 25.643 38
  175.044 19.488 29
  175.050 13.334 20
  175.056 13.334 20
  175.062 6.154 9
  175.068 6.154 9
  267.008 9.231 14
  267.016 10.257 15
  267.023 20.514 30
  267.030 13.334 20
  267.038 18.463 27
  267.045 7.180 11
  267.052 11.283 17
  267.060 7.180 11
  267.988 6.154 9
  267.995 6.154 9
  268.003 9.231 14
  268.010 15.386 23
  268.017 20.514 30
  268.025 18.463 27
  268.032 26.668 39
  268.039 24.617 36
  268.046 23.591 35
  268.054 10.257 15
  268.068 7.180 11
  268.661 14.360 21
  268.669 11.283 17
  268.676 15.386 23
  268.683 14.360 21
  268.691 21.540 32
  268.698 24.617 36
  268.705 26.668 39
  268.713 14.360 21
  268.720 17.437 26
  268.727 10.257 15
  268.969 26.668 39
  268.976 65.645 96
  268.984 110.776 162
  268.991 158.984 233
  268.998 265.656 389
  269.006 307.710 451
  269.013 371.303 544
  269.020 458.488 672
  269.028 542.595 795
  269.035 622.600 912
  269.042 682.091 999
  269.050 651.320 954
  269.057 476.951 699
  269.064 282.068 413
  269.072 182.575 267
  269.079 181.549 266
  269.086 176.420 258
  269.094 175.395 257
  269.101 141.547 207
  269.108 116.930 171
  269.116 110.776 162
  269.123 104.621 153
  269.130 71.799 105
  269.138 78.979 116
  269.145 51.285 75
  269.152 41.028 60
  269.160 33.848 50
  269.167 33.848 50
  269.174 21.540 32
  269.182 17.437 26
  269.189 14.360 21
  269.196 14.360 21
  269.204 12.308 18
  269.982 8.206 12
  269.989 19.488 29
  269.996 27.694 41
  270.004 35.900 53
  270.011 73.850 108
  270.018 86.159 126
  270.026 128.213 188
  270.033 216.423 317
  270.040 176.420 258
  270.048 209.243 306
  270.055 178.472 261
  270.062 115.904 170
  270.070 56.414 83
  270.077 25.643 38
  270.084 21.540 32
  270.092 17.437 26
  270.099 17.437 26
  270.106 17.437 26
  270.114 16.411 24
  270.121 22.565 33
  270.128 11.283 17
  270.150 8.206 12
  271.011 7.180 11
  271.025 8.206 12
  271.040 11.283 17
  271.047 9.231 14
  271.055 15.386 23
  271.062 8.206 12
//