MassBank Record: AC000885



 Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000885
RECORD_TITLE: Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 471.1505 MS$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$SPLASH: splash10-00di-8920500000-123327638693244f3544 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 133.0129 C4H5O5- -9.97 150.031 C8H6O3- -8.21 157.013 C6H5O5- -7.81 168.0417 C8H8O4- -6.51 175.0237 C6H7O6- -6.22 175.0753 C11H11O2- -6.58 193.0344 C6H9O7- -4.92 205.0861 C12H13O3- -4.46 217.0863 C13H13O3- -3.29 229.0864 C14H13O3- -2.68 247.0972 C14H15O4- -1.52 265.1079 C14H17O5- -0.9 379.1398 C19H23O8- -0.06 423.1297 C20H23O10- 0.13 441.1404 C20H25O11- 0.44 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 59.0124 442837.96875 153 71.0123 679087.375 235 72.9916 566459.75 196 73.028 151823.96875 51 75.0072 1302732.875 452 85.028 847752.3125 294 87.0073 407279.34375 140 89.0229 388691.53125 134 95.0123 148268.78125 50 99.0073 257083.828125 88 101.0229 208571.984375 71 103.0022 409468.8125 141 113.023 1869244.625 650 115.0023 111567.046875 37 117.0179 167878.046875 57 123.0438 108547.8828125 36 129.0179 137604.796875 46 131.0336 248999.015625 85 133.0142 126339.734375 43 150.0322 181483.5 62 157.0142 196197.28125 67 168.0428 276749.40625 95 175.0248 321637.40625 111 175.0765 289615.34375 99 193.0354 861826.625 299 205.087 95823.96875 32 217.087 221688.1875 76 229.087 205958.875 70 247.0976 316531.28125 109 265.1081 547131.6875 189 379.1398 110441.546875 37 423.1296 107881.0 36 441.1402 105976.6875 35 471.1505 2870230.25 999 //

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