MassBank Record: AC000886



 Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000886
RECORD_TITLE: Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H]-
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE synthesized standard

CH$NAME: Deoxynivalenol 3-glucuronide CH$COMPOUND_CLASS: Fungal metabolite; urinary conjugate CH$FORMULA: C21H28O12 CH$EXACT_MASS: 472.15805 CH$SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)CO CH$IUPAC: InChI=1S/C21H28O12/c1-7-3-9-20(5-22,15(27)10(7)23)19(2)4-8(16(32-9)21(19)6-30-21)31-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11+,12+,13-,14+,15-,16-,18-,19-,20-,21+/m1/s1 CH$LINK: INCHIKEY GRFAWUZMBBQEMX-IJNZYEPRSA-N CH$LINK: PUBCHEM CID:102202100
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.22 AC$CHROMATOGRAPHY: NAPS_RTI 473 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 113.023 MS$FOCUSED_ION: PRECURSOR_M/Z 471.1513 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-01y9-9610000000-019a321306f1f2bcdd22 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 135.0438 C8H7O2- -9.98 150.031 C8H6O3- -8.21 151.0388 C8H7O3- -8.33 157.013 C6H5O5- -7.81 163.0753 C10H11O2- -7.06 168.0417 C8H8O4- -6.51 173.0596 C11H9O2- -6.93 175.0237 C6H7O6- -6.22 175.0753 C11H11O2- -6.58 187.0755 C12H11O2- -5.09 189.0911 C12H13O2- -5.31 193.0344 C6H9O7- -4.92 199.0754 C13H11O2- -5.28 201.0913 C13H13O2- -4.0 203.0706 C12H11O3- -3.75 205.0861 C12H13O3- -4.46 217.0863 C13H13O3- -3.29 219.1021 C13H15O3- -2.58 229.0865 C14H13O3- -2.24 247.0972 C14H15O4- -1.52 265.1079 C14H17O5- -0.9 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 57.0331 79290.3671875 57 59.0124 593430.9375 437 71.0123 975080.3125 719 72.9916 703461.5625 518 73.028 171311.84375 125 75.0072 1336240.375 986 85.028 1227422.5 906 87.0072 456095.875 336 89.0229 349816.125 257 95.0124 164435.9375 120 99.0073 278058.625 204 101.0229 247077.15625 181 103.0022 304835.09375 224 107.0488 47539.17578125 34 113.023 1353234.25 999 115.0023 111114.484375 81 117.0179 155412.140625 113 122.036 53124.34765625 38 123.0437 172789.9375 126 129.0179 75046.4296875 54 131.0336 126704.5 92 133.0128 90237.9453125 65 135.0451 43661.6328125 31 138.0308 53257.91015625 38 150.0322 377769.0625 278 151.0401 63360.203125 45 157.0142 82279.1328125 59 163.0765 70001.1015625 50 168.0428 180635.28125 132 173.0608 56781.09765625 40 175.0248 67900.3203125 49 175.0765 355260.8125 261 187.0765 70085.5 50 189.0921 64561.6953125 46 193.0354 201912.125 148 199.0765 59768.640625 43 201.0921 78623.15625 57 203.0714 68244.421875 49 205.087 74178.265625 53 217.087 280735.84375 206 219.1027 68191.828125 49 229.087 236862.3125 174 247.0976 179775.265625 131 265.1081 284494.84375 209 471.1503 119998.9453125 87 //

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