MassBank Record: AC000371



 Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 55; R=17500; [M+FA]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000371
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 55; 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 55(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$SPLASH: splash10-0adr-7940000000-b2c67ab67ca726c20e0f PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 135.0441 C8H7O2+ -7.76 159.0805 C11H11O1+ -6.55 160.0517 C10H8O2+ -7.96 171.0801 C12H11O1+ -8.43 172.052 C11H8O2+ -5.66 173.06 C11H9O2+ -4.62 175.0749 C11H11O2+ -8.86 177.0916 C11H13O2+ -2.85 188.0468 C11H8O3+ -5.76 191.1059 C12H15O2+ -9.71 199.0748 C13H11O2+ -8.3 201.0903 C13H13O2+ -8.97 202.0618 C12H10O3+ -8.59 205.0868 C12H13O3+ -1.04 211.0762 C14H11O2+ -1.19 214.0623 C13H10O3+ -5.77 217.0852 C13H13O3+ -8.36 219.1011 C13H15O3+ -7.15 229.0853 C14H13O3+ -7.48 247.0973 C14H15O4+ -1.12 265.1087 C14H17O5+ 2.12 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 57.033 21088.146484375 35 59.0121 584857.375 999 71.012 297641.875 507 72.9911 20969.8125 34 73.0278 27030.724609375 45 83.0122 23882.896484375 39 85.0281 105492.8046875 179 87.0073 19101.197265625 31 89.023 142136.4375 242 95.0123 34887.8828125 58 101.0225 78398.671875 133 107.0489 18779.490234375 31 113.0225 52053.6171875 88 121.0641 28429.09765625 47 122.0351 31076.91796875 52 123.0437 82504.9296875 140 125.0591 22557.783203125 37 135.0451 30929.8046875 51 137.0594 23477.712890625 39 149.0587 32036.40625 53 150.0297 56359.44140625 95 159.0815 24408.91015625 40 160.053 58823.94921875 99 161.0588 28564.587890625 47 163.0743 65442.1640625 110 171.0815 28746.78515625 48 172.053 32234.306640625 54 173.0608 102923.515625 174 175.0765 173596.296875 295 177.0921 38808.03125 65 186.0661 43547.296875 73 187.0741 97493.140625 165 188.0479 22505.607421875 37 189.0538 39380.59375 66 189.0902 85867.046875 145 190.0612 47247.66796875 79 191.1078 35746.3125 60 199.0765 110541.09375 188 201.0921 65151.3046875 110 202.0635 55263.1953125 93 203.0685 36466.6015625 61 205.087 57809.60546875 97 211.0765 20310.375 33 214.0635 87945.3828125 149 217.087 182121.671875 310 219.1027 53436.5234375 90 229.087 161141.53125 274 247.0976 44830.43359375 75 265.1081 21751.61328125 36 //

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