MassBank Record: MPR01025

Mass Spectrum

Chemical Structure

ACCESSION: MPR01025
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS; pos; NIB-0057
DATE: 2015.10.30 (Created 2013.04.26)
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(+)baicalin.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 MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE +5000 V
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$CHROMATOGRAPHY: RETENTION_TIME 21.902 (min.)
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  241.048 77.483 45
  269.013 202.286 118
  269.020 365.261 213
  269.027 458.775 268
  269.035 614.411 359
  269.042 625.503 365
  269.049 807.191 471
  269.057 1161.231 678
  269.064 878.415 513
  269.071 523.209 306
  269.079 376.157 220
  269.086 261.972 153
  269.093 216.004 126
  269.101 206.404 121
  269.108 168.003 98
  269.115 174.296 102
  269.123 100.025 58
  269.130 100.802 59
  269.137 86.402 50
  270.025 96.002 56
  270.033 134.402 79
  270.040 120.002 70
  270.047 144.003 84
  270.055 129.602 76
  270.062 163.525 96
  270.069 81.601 48
  271.025 138.842 81
  271.033 206.043 120
  271.040 309.972 181
  271.047 475.208 278
  271.055 451.208 264
  271.062 615.903 360
  271.069 639.904 374
  271.077 557.264 325
  271.084 403.207 236
  271.091 229.830 134
  271.099 220.804 129
  271.106 139.202 81
  271.114 132.369 77
  271.121 91.202 53
  271.128 76.801 45
  272.071 115.202 67
  287.024 172.803 101
  287.032 283.205 165
  287.039 484.808 283
  287.047 556.810 325
  287.055 591.145 345
  287.062 696.012 407
  287.070 993.617 580
  287.077 715.212 418
  287.085 360.006 210
  287.092 230.404 135
  287.100 134.402 79
  287.108 91.202 53
  287.130 96.002 56
  288.055 110.402 64
  288.063 163.203 95
  288.070 144.003 84
  288.078 139.676 82
  445.045 76.801 45
  445.054 110.402 64
  445.064 124.802 73
  445.073 129.602 76
  445.083 153.603 90
  445.092 177.603 104
  445.101 153.603 90
  445.111 134.402 79
  445.120 81.601 48
  447.027 91.202 53
  447.037 288.005 168
  447.046 724.813 423
  447.056 1100.712 643
  447.065 1632.028 953
  447.074 1710.322 999
  447.084 1440.025 841
  447.093 1204.821 704
  447.103 1008.018 589
  447.112 1084.819 634
  447.122 700.812 409
  447.131 288.005 168
  447.141 110.402 64
  447.160 81.601 48
  448.048 153.603 90
  448.058 297.605 174
  448.067 580.810 339
  448.077 600.010 350
  448.086 600.010 350
  448.096 681.612 398
  448.105 705.612 412
  448.115 427.207 250
  448.124 369.606 216
  448.134 244.804 143
  448.143 182.403 107
  448.153 115.202 67
  448.162 96.002 56
  448.172 96.002 56
  463.084 91.202 53
  463.093 129.602 76
  463.103 115.202 67
  463.113 86.402 50
//