MassBank Record: MPR01034



 Baicalin; LC-ESI-TOF; MS; pos; NIB-0174 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01034
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS; pos; NIB-0174
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-0174
COMMENT: NIB-0174(+)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$CHROMATOGRAPHY: RETENTION_TIME 21.771 (min.) AC$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. 241.035 80.302 51 241.042 108.920 70 241.048 133.495 85 241.055 82.775 53 241.062 98.791 63 268.683 78.564 50 268.690 78.564 50 269.013 274.973 176 269.020 462.295 295 269.027 550.577 352 269.035 589.268 376 269.042 638.331 408 269.049 937.156 598 269.057 1564.546 999 269.064 1017.146 649 269.071 648.151 414 269.079 451.742 288 269.086 275.700 176 269.093 304.435 194 269.101 245.512 157 269.108 196.409 125 269.115 93.926 60 269.123 157.128 100 269.130 78.564 50 270.025 83.474 53 270.033 137.487 88 270.040 260.242 166 270.047 216.050 138 270.055 270.063 172 270.062 176.768 113 270.069 142.397 91 270.077 147.307 94 270.084 83.474 53 271.033 142.397 91 271.040 181.679 116 271.047 289.704 185 271.055 313.556 200 271.062 245.551 157 271.069 333.896 213 271.077 182.335 116 271.084 176.067 112 271.091 108.752 69 271.099 83.474 53 287.024 186.589 119 287.032 369.001 236 287.039 648.151 414 287.047 672.702 430 287.055 771.493 493 287.062 972.227 621 287.070 1076.323 687 287.077 790.548 505 287.085 299.524 191 287.092 187.823 120 287.100 112.935 72 288.040 98.205 63 288.047 148.002 95 288.055 201.320 129 288.063 260.242 166 288.070 191.499 122 288.078 171.858 110 288.085 118.442 76 445.054 108.025 69 445.064 112.935 72 445.073 127.666 82 445.083 211.140 135 445.092 171.858 110 445.101 147.903 94 445.111 108.025 69 445.120 137.487 88 447.037 103.115 66 447.046 255.332 163 447.056 702.164 448 447.065 1016.419 649 447.074 1055.701 674 447.084 1365.046 872 447.093 1178.457 752 447.103 1094.982 699 447.112 751.266 480 447.122 599.049 383 447.131 358.447 229 447.141 299.524 191 447.150 147.307 94 447.160 117.846 75 447.169 98.205 63 448.058 93.294 60 448.067 186.589 119 448.077 240.602 154 448.086 274.973 176 448.096 206.230 132 448.105 235.691 150 448.115 225.871 144 448.124 147.307 94 448.134 103.115 66 448.143 108.025 69 463.065 147.307 94 463.074 147.307 94 463.084 171.858 110 463.093 166.948 107 463.103 88.384 56 463.113 152.217 97 //