MassBank Record: AC000887



 Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000887
RECORD_TITLE: Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$FOCUSED_ION: BASE_PEAK 85.028 MS$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$SPLASH: splash10-00g0-9410000000-591046257358a5001bf3 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 138.0309 C7H6O3- -9.65 139.0388 C7H7O3- -9.05 150.031 C8H6O3- -8.21 160.0518 C10H8O2- -7.34 163.0753 C10H11O2- -7.06 168.0416 C8H8O4- -7.11 173.0597 C11H9O2- -6.36 175.0753 C11H11O2- -6.58 187.0755 C12H11O2- -5.09 189.0912 C12H13O2- -4.78 199.0756 C13H11O2- -4.28 201.0912 C13H13O2- -4.5 202.0625 C12H10O3- -5.13 203.0706 C12H11O3- -3.75 205.0864 C12H13O3- -2.99 214.0629 C13H10O3- -2.97 217.0863 C13H13O3- -3.29 229.0865 C14H13O3- -2.24 247.0972 C14H15O4- -1.52 265.1079 C14H17O5- -0.9 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 57.0331 81712.546875 80 59.0124 466500.84375 465 71.0123 881444.625 880 72.9916 503451.4375 502 73.028 133293.421875 132 75.0072 903773.5625 902 83.0124 41738.03125 40 85.028 1000156.5625 999 87.0073 306319.46875 305 89.0229 162344.59375 161 95.0124 131436.40625 130 99.0073 168759.703125 167 101.0229 104768.5703125 103 103.0022 102896.5078125 101 107.0488 45324.078125 44 113.023 559289.625 558 115.0022 60478.46875 59 117.0179 61843.125 60 122.0359 86647.4921875 85 123.0438 127145.765625 126 133.0128 33718.60546875 32 138.0322 39362.265625 38 139.0401 34464.63671875 33 150.0322 333099.28125 332 160.053 77494.8359375 76 163.0765 72369.171875 71 168.0428 59123.26171875 58 173.0608 59039.12109375 58 175.0765 249669.984375 248 187.0765 66981.28125 65 189.0921 77127.9140625 76 199.0765 86986.828125 85 201.0921 60379.625 59 202.0635 48417.42578125 47 203.0714 51213.66015625 50 205.087 32233.171875 31 214.0635 71908.34375 70 217.087 188887.75 187 229.087 121291.25 120 247.0976 43619.46484375 42 265.1081 55115.11328125 54 //

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