MassBank Record: AC000368



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

ACCESSION: AC000368
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 20; R=17500; [M+FA]-
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 NEGATIVE 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$FOCUSED_ION: BASE_PEAK 427.1573 MS$FOCUSED_ION: PRECURSOR_M/Z 503.177 MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]- MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-056r-2340910000-8c63b30aeab918825bfd PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 119.0338 C4H7O4+ -9.81 179.0553 C6H11O6+ -4.42 229.0857 C14H13O3+ -5.74 247.098 C14H15O4+ 1.72 259.0967 C15H15O4+ -3.38 265.1089 C14H17O5+ 2.87 277.1077 C15H17O5+ -1.58 409.1499 C20H25O9+ -1.19 427.1573 C20H27O10+ -8.54 439.1606 C21H27O10+ -0.79 457.1707 C21H29O11+ -1.77 503.1798 C22H31O13+ 5.6 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 59.012 214614.328125 71 71.0124 261424.09375 87 89.0227 752949.75 253 101.0231 371850.625 124 113.0229 234636.40625 78 119.035 537615.9375 180 143.0332 108503.953125 35 161.0439 142159.265625 47 179.0561 231454.296875 77 205.0848 580540.4375 195 229.087 154454.15625 51 247.0976 919831.625 310 259.0976 180338.125 59 265.1081 161167.84375 53 277.1081 385667.1875 129 409.1504 242676.859375 81 427.1609 2957097.25 999 439.1609 140032.5625 46 457.1715 1149299.0 387 503.177 543433.0625 182 //

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