MassBank Record: AC000389



 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 30; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000389
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 30; R=17500; [M-H2O+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$NAME: 3-Acetyldeoxynivalenol CH$NAME: 3-monoacetyldeoxynivalenol CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C17H22O7 CH$EXACT_MASS: 338.13654 CH$SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO CH$IUPAC: InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 CH$LINK: INCHIKEY ADFIQZBYNGPCGY-HTJQZXIKSA-N CH$LINK: CAS 50722-38-8 CH$LINK: PUBCHEM CID:5458510 CH$LINK: CHEMSPIDER 94569 CH$LINK: COMPTOX DTXSID60891850
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$CHROMATOGRAPHY: RETENTION_TIME 2.77 AC$CHROMATOGRAPHY: NAPS_RTI 733 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 215.1082 MS$FOCUSED_ION: PRECURSOR_M/Z 321.1327 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0i39-1960000000-a06634197a6b82e55168 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0548 C6H7+ 7.13 91.0546 C7H7+ 4.0 93.0703 C7H9+ 4.43 95.05 C6H7O1+ 8.98 97.0654 C6H9O1+ 6.2 105.0704 C8H9+ 4.87 107.0502 C7H7O1+ 9.85 107.0859 C8H11+ 3.36 109.0291 C6H5O2+ 6.38 109.0649 C7H9O1+ 0.94 111.0448 C6H7O2+ 6.7 121.0659 C8H9O1+ 9.1 123.0445 C7H7O2+ 3.61 125.0601 C7H9O2+ 3.13 129.0701 C10H9+ 1.64 131.0852 C10H11+ -2.59 133.0648 C9H9O1+ 0.02 133.1012 C10H13+ 0.06 135.0449 C8H7O2+ 6.25 135.0806 C9H11O1+ 1.11 137.0601 C8H9O2+ 2.86 139.0762 C8H11O2+ 6.04 143.0861 C11H11+ 3.91 145.1007 C11H13+ -3.39 147.0804 C10H11O1+ -0.34 151.0752 C9H11O2+ -1.06 153.0549 C8H9O3+ 1.84 155.0847 C12H11+ -5.42 156.0935 C12H12+ 0.86 157.1011 C12H13+ -0.59 159.0807 C11H11O1+ 1.57 159.1168 C12H15+ -0.28 161.0592 C10H9O2+ -3.15 161.0961 C11H13O1+ -0.01 163.0752 C10H11O2+ -0.98 169.1018 C13H13+ 3.6 171.1181 C13H15+ 7.34 173.0965 C12H13O1+ 2.3 175.0749 C11H11O2+ -2.63 175.1118 C12H15O1+ 0.26 177.0918 C11H13O2+ 4.45 179.0709 C10H11O3+ 3.52 181.0857 C10H13O3+ -1.23 185.097 C13H13O1+ 4.85 187.1125 C13H15O1+ 3.99 189.0921 C12H13O2+ 5.75 191.1059 C12H15O2+ -4.0 197.0973 C14H13O1+ 6.08 199.1124 C14H15O1+ 3.24 201.0911 C13H13O2+ 0.44 203.1076 C13H15O2+ 4.61 205.0853 C12H13O3+ -3.03 205.1215 C13H17O2+ -3.98 213.0904 C14H13O2+ -2.87 215.1082 C14H15O2+ 7.14 217.1242 C14H17O2+ 8.68 219.101 C13H15O3+ -2.62 225.0906 C15H13O2+ -1.83 231.1023 C14H15O3+ 3.14 233.1182 C14H17O3+ 4.18 243.1005 C15H15O3+ -4.42 249.1133 C14H17O4+ 4.67 251.1282 C14H19O4+ 1.64 261.1139 C15H17O4+ 6.76 263.1268 C15H19O4+ -3.75 279.125 C15H19O5+ 8.25 321.1344 C17H21O6+ 3.55 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 69.0343 4481.6796875 55 79.0542 14452.2314453125 181 81.0707 13305.8212890625 166 91.0542 3795.530517578125 46 93.0699 22001.806640625 276 95.0491 8662.9169921875 108 97.0648 3764.730712890625 46 105.0699 8873.814453125 111 107.0491 4150.51025390625 51 107.0855 5391.21826171875 67 109.0284 27228.126953125 342 109.0648 21532.234375 270 111.0441 4736.75537109375 58 121.0648 10410.7109375 130 123.0441 13874.7783203125 174 125.0597 12237.830078125 153 129.0699 3352.474853515625 41 131.0855 4270.65283203125 52 133.0648 3641.645263671875 44 133.1012 2555.620361328125 31 135.0441 3791.583251953125 46 135.0804 12084.1435546875 151 137.0597 19882.02734375 250 139.0754 2568.62890625 31 143.0855 4631.84912109375 57 145.1012 14054.6650390625 176 147.0804 22042.88671875 277 149.0612 2624.976806640625 32 151.0754 4059.515380859375 50 153.0546 5584.9013671875 69 155.0855 2707.289306640625 33 156.0934 3301.121826171875 40 157.1012 18748.384765625 235 159.0804 14754.8408203125 185 159.1168 14266.6025390625 179 161.0597 3171.042236328125 39 161.0961 4354.68798828125 53 163.0754 20433.431640625 256 169.1012 17790.443359375 223 171.1168 17018.814453125 213 173.0961 33851.19140625 426 175.0754 17444.708984375 219 175.1118 21203.609375 266 177.091 4587.9306640625 56 179.0703 3175.238525390625 39 181.0859 8808.955078125 110 185.0961 27733.865234375 349 187.1118 30703.330078125 386 189.091 12845.00390625 161 191.1067 4164.115234375 51 197.0961 17016.03125 213 199.1118 11623.326171875 145 201.091 15513.451171875 194 203.1067 50003.26953125 630 205.0859 10267.16796875 128 205.1223 4779.99462890625 59 213.091 12979.810546875 162 215.1067 79208.4453125 999 217.1223 3916.42138671875 48 219.1016 10992.0166015625 137 225.091 3522.556884765625 43 231.1016 27672.787109375 348 233.1172 25106.18359375 315 243.1016 18342.107421875 230 249.1121 4715.609375 58 251.1278 9642.0771484375 120 261.1121 60928.48046875 768 263.1278 5499.89697265625 68 279.1227 39683.15234375 499 321.1333 24168.248046875 304 //

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