MassBank Record: AC000373



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

ACCESSION: AC000373
RECORD_TITLE: 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 20; 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$NAME: 15-Acetyldeoxynivalenol CH$NAME: 15-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)O)C)COC(=O)C CH$IUPAC: InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 CH$LINK: INCHIKEY IDGRYIRJIFKTAN-HTJQZXIKSA-N CH$LINK: CAS 88337-96-6 CH$LINK: PUBCHEM CID:10382483 CH$LINK: CHEMSPIDER 8557926
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 2.71 AC$CHROMATOGRAPHY: NAPS_RTI 700 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 261.1142 MS$FOCUSED_ION: PRECURSOR_M/Z 339.1433 MS$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: splash10-01ws-0392000000-d4015ac523cfd41114d5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 83.0498 C5H7O1+ 7.87 95.05 C6H7O1+ 8.98 97.0654 C6H9O1+ 6.2 125.0601 C7H9O2+ 3.13 137.0603 C8H9O2+ 4.32 159.0807 C11H11O1+ 1.57 169.1018 C13H13+ 3.6 173.0968 C12H13O1+ 4.03 175.075 C11H11O2+ -2.06 177.0918 C11H13O2+ 4.45 179.1778 C13H23+ -9.22 185.0969 C13H13O1+ 4.31 187.1125 C13H15O1+ 3.99 189.0921 C12H13O2+ 5.75 197.0945 C14H13O1+ -8.13 201.0912 C13H13O2+ 0.93 203.1081 C13H15O2+ 7.07 213.0904 C14H13O2+ -2.87 215.108 C14H15O2+ 6.21 219.101 C13H15O3+ -2.62 231.1026 C14H15O3+ 4.44 233.1183 C14H17O3+ 4.61 249.1144 C14H17O4+ 9.09 251.1282 C14H19O4+ 1.64 253.1447 C14H21O4+ 4.98 261.1142 C15H17O4+ 7.9 279.1249 C15H19O5+ 7.89 297.1324 C15H21O6+ -2.89 314.133 C15H22O7+ -9.54 321.1343 C17H21O6+ 3.24 339.1462 C17H23O7+ 7.01 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 58.8245 1794.13232421875 32 60.9568 2362.6171875 43 77.343 2194.91796875 40 83.0491 2217.87060546875 41 86.8696 2055.587158203125 37 88.5462 2013.68603515625 37 91.7242 1947.873291015625 35 95.0491 2546.00341796875 47 97.0648 3090.00732421875 57 112.5664 2187.35205078125 40 125.0597 11649.78515625 219 137.0597 49451.1796875 936 148.3422 2247.748046875 41 159.0804 2298.805419921875 42 169.1012 2970.568603515625 55 173.0961 2232.143310546875 41 175.0754 3222.565185546875 60 177.091 4652.0859375 87 179.1795 2366.137939453125 43 185.0961 3082.342529296875 57 187.1118 4451.03076171875 83 189.091 9123.6181640625 171 197.0961 3216.791748046875 59 199.1097 2844.646728515625 52 201.091 3805.614501953125 71 203.1067 16270.71484375 307 213.091 12128.1494140625 228 215.1067 17498.8125 330 219.1016 3518.385498046875 65 231.1016 34912.54296875 660 232.6161 2637.043212890625 48 233.1172 4530.15380859375 84 243.1042 10508.25390625 198 249.1121 17076.634765625 322 251.1278 3381.0830078125 63 253.1434 8750.533203125 164 261.1121 52769.34375 999 279.1227 27979.390625 529 297.1333 24748.9453125 468 314.136 2345.947998046875 43 321.1333 46421.23828125 878 339.1438 14817.8857421875 279 //

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