MassBank Record: MPR02046



 Baicalin; LC-ESI-TOF; MS2; neg; NIB-0001 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02046
RECORD_TITLE: Baicalin; LC-ESI-TOF; MS2; neg; NIB-0001
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-0001
COMMENT: NIB-0001(-)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. 117.016 10.257 14 175.009 19.489 27 175.015 36.926 51 175.020 63.595 88 175.026 57.441 80 175.032 55.389 77 175.038 47.184 65 175.044 30.772 43 175.050 22.566 31 175.056 18.463 26 176.039 9.232 13 267.008 9.232 13 267.030 9.232 13 268.003 15.386 21 268.010 10.257 14 268.017 9.232 13 268.025 10.257 14 268.032 17.437 24 268.039 14.360 20 268.054 9.232 13 268.639 9.232 13 268.647 9.232 13 268.654 21.540 30 268.661 25.643 36 268.669 45.132 63 268.676 33.849 47 268.683 50.261 70 268.691 45.132 63 268.698 32.823 46 268.705 22.566 31 268.713 23.592 33 268.720 22.566 31 268.954 14.360 20 268.962 32.823 46 268.969 78.981 110 268.976 164.117 228 268.984 243.098 337 268.991 284.128 394 268.998 320.028 444 269.006 387.726 538 269.013 452.347 628 269.020 497.480 690 269.028 628.773 872 269.035 699.549 971 269.042 720.063 999 269.050 571.332 793 269.057 341.569 474 269.064 287.205 398 269.072 264.639 367 269.079 274.896 381 269.086 261.561 363 269.094 225.661 313 269.101 194.889 270 269.108 186.683 259 269.116 151.808 211 269.123 148.731 206 269.130 127.191 176 269.138 108.728 151 269.145 72.827 101 269.152 62.570 87 269.160 48.209 67 269.167 42.055 58 269.174 42.055 58 269.182 25.643 36 269.189 20.515 28 269.196 12.309 17 269.967 11.283 16 269.974 12.309 17 269.982 28.720 40 269.989 38.978 54 269.996 69.750 97 270.004 121.036 168 270.011 164.117 228 270.018 205.146 285 270.026 231.815 322 270.033 297.462 413 270.040 325.157 451 270.048 295.411 410 270.055 212.326 295 270.062 137.448 191 270.070 78.981 110 270.077 43.081 60 270.084 27.695 38 270.092 44.106 61 270.099 26.669 37 270.106 27.695 38 270.114 27.695 38 270.121 21.540 30 270.128 16.412 23 270.136 16.412 23 270.143 13.335 19 270.150 11.283 16 270.158 14.360 20 271.018 13.335 19 271.025 12.309 17 271.033 24.618 34 271.040 23.592 33 271.047 20.515 28 271.055 17.437 24 271.062 17.437 24 //