MassBank Record: MPR01039



 Baicalin; LC-ESI-TOF; MS; neg; NIB-0036 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01039
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS; neg; NIB-0036
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-0036
COMMENT: NIB-0036(-)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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V AC$MASS_SPECTROMETRY: COLLISION_GAS N2 AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.772 (min.) AC$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. 175.020 59.991 36 175.032 59.991 36 266.965 54.538 33 266.972 170.003 102 266.979 245.419 147 266.987 287.346 172 266.994 463.569 278 267.001 507.199 304 267.008 632.636 379 267.016 561.737 337 267.023 605.367 363 267.030 518.107 310 267.038 316.318 190 267.045 223.604 134 267.052 119.983 72 267.060 76.353 46 267.067 54.538 33 267.082 54.538 33 267.096 54.538 33 267.118 59.991 36 267.995 59.498 36 268.010 65.445 39 268.017 59.991 36 268.025 87.260 52 268.032 103.621 62 268.046 54.538 33 269.006 70.899 42 269.013 59.991 36 269.020 103.621 62 269.028 81.806 49 269.035 98.966 59 269.050 70.899 42 443.010 54.538 33 443.020 109.075 65 443.029 218.150 131 443.038 452.662 271 443.048 491.313 294 443.057 703.534 421 443.067 605.367 363 443.076 436.300 261 443.085 447.208 268 443.095 261.780 157 443.104 201.789 121 443.114 207.243 124 443.123 136.344 82 443.132 92.714 56 443.142 71.697 43 443.151 98.168 59 443.161 76.353 46 443.170 59.991 36 444.055 87.260 52 444.064 92.714 56 444.074 109.075 65 444.083 103.621 62 444.093 98.168 59 444.102 70.899 42 444.111 54.538 33 444.121 59.991 36 445.007 115.438 69 445.016 182.386 109 445.025 289.273 173 445.035 582.022 349 445.044 1060.974 636 445.054 1298.931 778 445.063 1667.527 999 445.073 1434.813 860 445.082 928.047 556 445.091 611.296 366 445.101 305.410 183 445.110 163.613 98 445.120 125.436 75 445.129 87.260 52 445.139 76.353 46 445.157 76.353 46 445.176 54.538 33 446.035 92.714 56 446.044 130.890 78 446.054 234.512 140 446.063 381.763 229 446.072 305.410 183 446.082 299.957 180 446.091 261.780 157 446.101 196.335 118 446.110 152.705 91 446.120 125.436 75 446.129 130.890 78 446.139 87.260 52 446.148 76.353 46 446.167 70.899 42 446.176 70.899 42 467.031 59.991 36 467.041 70.899 42 467.050 130.890 78 467.060 141.798 85 467.070 98.168 59 467.079 119.983 72 467.089 70.899 42 467.099 81.806 49 891.139 76.353 46 891.152 81.806 49 //