MassBank Record: AC000370



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

ACCESSION: AC000370
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 40; 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.2 AC$CHROMATOGRAPHY: NAPS_RTI 465 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 59.0121 MS$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$SPLASH: splash10-056r-6790100000-33091f830b63b09c13a7 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 151.0389 C8H7O3+ -7.67 168.0417 C8H8O4+ -6.51 173.0604 C11H9O2+ -2.31 175.075 C11H11O2+ -8.29 187.0746 C12H11O2+ -9.9 189.0903 C12H13O2+ -9.54 201.0907 C13H13O2+ -6.98 203.0712 C12H11O3+ -0.8 205.0868 C12H13O3+ -1.04 214.0625 C13H10O3+ -4.84 217.085 C13H13O3+ -9.28 219.1013 C13H15O3+ -6.23 229.0855 C14H13O3+ -6.61 235.0979 C13H15O4+ 1.38 247.0975 C14H15O4+ -0.31 259.0965 C15H15O4+ -4.15 265.1083 C14H17O5+ 0.61 277.1075 C15H17O5+ -2.3 427.1573 C20H27O10+ -8.54 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 59.0121 503313.9375 999 71.0119 313616.3125 622 72.9911 21302.37109375 41 83.0122 25284.181640625 49 85.0273 65714.2421875 129 89.023 346136.59375 686 95.0123 28606.259765625 55 101.0226 243630.03125 483 111.043 19251.13671875 37 113.0224 143694.96875 284 119.0332 98655.84375 195 123.0437 84274.25 166 149.0587 26298.560546875 51 150.0297 37697.2421875 73 151.0401 25633.05078125 49 152.0457 27256.142578125 53 153.0537 39244.171875 76 161.0588 28556.197265625 55 163.0746 50443.42578125 99 168.0428 31193.720703125 60 173.0608 81065.90625 160 173.0949 28864.4375 56 175.0765 215632.5 427 177.0893 40394.5625 79 187.0765 103358.3515625 204 189.0538 36694.8984375 71 189.0921 66087.2421875 130 190.061 32169.830078125 62 191.0683 34843.828125 68 199.0744 90901.3515625 179 201.0921 83259.84375 164 203.0714 54866.04296875 108 205.087 193310.546875 383 214.0635 32524.791015625 63 217.087 389989.96875 773 219.1027 96235.6015625 190 229.087 355079.78125 704 235.0976 24969.97265625 48 247.0976 392957.15625 779 259.0976 33725.9375 66 265.1081 163404.6875 323 277.1081 30905.978515625 60 427.1609 255134.125 505 //

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