MassBank Record: AC000372



 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000372
RECORD_TITLE: 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 10; 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 commercial standard

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$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 321.1347 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: splash10-01w0-0394000000-c97fa5101c3a7007a241 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 125.0601 C7H9O2+ 3.13 137.0604 C8H9O2+ 5.05 175.075 C11H11O2+ -2.06 185.0969 C13H13O1+ 4.31 187.1125 C13H15O1+ 3.99 189.0921 C12H13O2+ 5.75 201.0912 C13H13O2+ 0.93 203.1078 C13H15O2+ 5.59 213.0904 C14H13O2+ -2.87 215.1081 C14H15O2+ 6.68 219.101 C13H15O3+ -2.62 231.1026 C14H15O3+ 4.44 233.1183 C14H17O3+ 4.61 249.1133 C14H17O4+ 4.67 251.1282 C14H19O4+ 1.64 253.1447 C14H21O4+ 4.98 261.1141 C15H17O4+ 7.52 279.1253 C15H19O5+ 9.32 297.1327 C15H21O6+ -1.88 321.1347 C17H21O6+ 4.48 339.146 C17H23O7+ 6.42 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 58.0676 2075.095703125 32 87.6372 2023.3828125 31 94.3012 2254.90576171875 35 125.0597 4846.388671875 77 137.0597 59820.80078125 967 137.4019 2134.357177734375 33 175.0754 3223.030029296875 51 179.0732 2703.6435546875 42 185.0961 2209.232177734375 34 187.1118 2472.66552734375 39 189.091 3202.568115234375 50 201.091 2339.15869140625 36 203.1067 10273.669921875 165 210.7726 2275.715576171875 35 213.091 3983.196044921875 63 215.1067 5252.3828125 84 215.2338 2390.482421875 37 219.1016 3278.682861328125 52 231.1016 26761.896484375 432 233.1172 3943.89306640625 62 243.1042 4632.0888671875 73 249.0872 2347.95166015625 37 249.1121 14839.8291015625 239 251.1278 4985.21337890625 79 253.1434 13859.2958984375 223 261.1121 57302.45703125 926 279.1227 22458.611328125 362 297.1333 20108.021484375 324 308.4702 2575.4892578125 40 321.1333 61762.7109375 999 339.1438 38158.203125 616 //