MassBank Record: AC000364



 Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000364
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 231.1024 MS$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$SPLASH: splash10-0012-1590000000-ef297936e2b8381dffa3 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0548 C6H7+ 7.13 93.0704 C7H9+ 5.5 95.05 C6H7O1+ 8.98 97.0291 C5H5O2+ 7.17 97.0654 C6H9O1+ 6.2 99.0445 C5H7O2+ 4.48 107.0502 C7H7O1+ 9.85 109.0292 C6H5O2+ 7.3 109.0649 C7H9O1+ 0.94 121.0647 C8H9O1+ -0.81 125.06 C7H9O2+ 2.33 127.0387 C6H7O3+ -2.09 137.0604 C8H9O2+ 5.05 147.0804 C10H11O1+ -0.34 153.0549 C8H9O3+ 1.84 159.0807 C11H11O1+ 1.57 159.1168 C12H15+ -0.28 161.0592 C10H9O2+ -3.15 161.0961 C11H13O1+ -0.01 165.091 C10H13O2+ -0.07 173.0966 C12H13O1+ 2.88 175.0753 C11H11O2+ -0.34 175.1124 C12H15O1+ 3.69 177.092 C11H13O2+ 5.58 185.0969 C13H13O1+ 4.31 187.0761 C12H11O2+ 3.96 187.113 C13H15O1+ 6.66 189.0921 C12H13O2+ 5.75 191.1059 C12H15O2+ -4.0 197.0971 C14H13O1+ 5.06 201.0913 C13H13O2+ 1.43 203.1077 C13H15O2+ 5.1 205.0853 C12H13O3+ -3.03 213.0906 C14H13O2+ -1.93 215.1074 C14H15O2+ 3.42 217.1242 C14H17O2+ 8.68 219.1015 C13H15O3+ -0.34 231.1024 C14H15O3+ 3.57 233.1183 C14H17O3+ 4.61 249.1132 C14H17O4+ 4.27 251.1288 C14H19O4+ 4.03 261.114 C15H17O4+ 7.14 267.1232 C14H19O5+ 1.88 279.1244 C15H19O5+ 6.1 297.132 C15H21O6+ -4.24 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 69.0342 22262.87890625 159 79.0542 5866.05322265625 41 81.0707 5323.5078125 37 85.0294 43660.90625 312 93.0699 4805.11474609375 33 95.0491 6366.70361328125 44 97.0284 4456.5537109375 31 97.0648 12707.85546875 90 99.0441 5312.275390625 37 107.0491 6545.66064453125 46 109.0284 13171.7841796875 93 109.0648 19480.05859375 139 121.0648 11513.5517578125 81 125.0597 45536.99609375 326 127.039 6226.10986328125 43 137.0597 41443.4140625 297 147.0804 5308.9287109375 37 153.0546 12101.9169921875 86 159.0804 16206.009765625 115 159.1168 6134.8359375 43 161.0597 10714.814453125 76 161.0961 6558.96875 46 165.091 24042.29296875 171 173.0961 20726.27734375 148 175.0754 52027.97265625 373 175.1118 11864.8955078125 84 177.091 33819.30859375 242 185.0961 15972.6103515625 113 187.0754 4668.6591796875 32 187.1118 27395.896484375 196 189.091 68958.546875 494 191.1067 4902.119140625 34 197.0961 5085.55810546875 35 201.091 23937.708984375 171 203.1067 89179.3359375 640 205.0859 11241.076171875 79 213.091 40061.21484375 287 215.1067 21995.169921875 157 217.1223 5613.97998046875 39 219.1016 80845.0546875 580 231.1016 139052.171875 999 233.1172 12886.443359375 91 243.1042 6063.42919921875 42 249.1121 136637.859375 981 251.1278 30815.6015625 220 261.1121 47071.703125 337 267.1227 5247.8212890625 36 279.1227 25399.568359375 181 297.1333 76178.0859375 546 //

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