MassBank Record: AC000363



 Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000363
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Derek Holzscherer, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Deoxynivalenol-3-glucoside CH$NAME: (3alpha,7beta,12epsilon)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl beta-D-glucopyranoside CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C21H30O11 CH$EXACT_MASS: 458.17879 CH$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)CO)O)O)O)C)CO CH$IUPAC: InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1 CH$LINK: INCHIKEY PUMXWMGECQIOGB-SMSDQXDJSA-N CH$LINK: CAS 131180-21-7 CH$LINK: PUBCHEM CID:71312510 CH$LINK: CHEMSPIDER 159174 CH$LINK: COMPTOX DTXSID10891865
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: SPRAY_CURRENT 3.5 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(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$CHROMATOGRAPHY: RETENTION_TIME 2.2 AC$CHROMATOGRAPHY: NAPS_RTI 465 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 297.1324 MS$FOCUSED_ION: PRECURSOR_M/Z 459.1855 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$SPLASH: splash10-0002-0090000000-e193518985c72bceb506 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 85.0292 C4H5O2+ 9.36 125.0601 C7H9O2+ 3.13 137.0603 C8H9O2+ 4.32 175.0753 C11H11O2+ -0.34 189.0916 C12H13O2+ 3.11 203.1077 C13H15O2+ 5.1 213.0904 C14H13O2+ -2.87 215.1081 C14H15O2+ 6.68 219.1008 C13H15O3+ -3.53 231.1023 C14H15O3+ 3.14 233.1183 C14H17O3+ 4.61 249.1134 C14H17O4+ 5.07 251.1273 C14H19O4+ -1.94 261.114 C15H17O4+ 7.14 267.1232 C14H19O5+ 1.88 279.1248 C15H19O5+ 7.53 297.1324 C15H21O6+ -2.89 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 85.0284 26031.07421875 70 125.0597 15998.841796875 43 137.0597 28998.55859375 79 175.0754 37949.71875 103 189.091 33207.6484375 90 203.1067 33953.08984375 92 213.091 14681.54296875 39 215.1067 14957.05078125 40 219.1016 68213.2109375 187 231.1016 142479.140625 392 233.1172 17473.17578125 47 249.1121 223783.328125 617 251.1278 45152.8046875 123 261.1121 59639.375 163 267.1227 12781.189453125 34 279.1227 66457.96875 182 297.1333 361830.75 999 411.1606 13019.0869140625 34 //

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