MassBank Record: AC000379



 15-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: AC000379
RECORD_TITLE: 15-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 2.71 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 93.0704 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: splash10-02tl-5790000000-056b0f61f36978b0dd38 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0548 C6H7+ 7.13 93.0704 C7H9+ 5.5 95.0861 C7H11+ 5.89 97.0654 C6H9O1+ 6.2 121.0659 C8H9O1+ 9.1 125.0601 C7H9O2+ 3.13 137.0605 C8H9O2+ 5.78 153.0549 C8H9O3+ 1.84 157.101 C12H13+ -1.22 159.0807 C11H11O1+ 1.57 161.0592 C10H9O2+ -3.15 173.0968 C12H13O1+ 4.03 175.075 C11H11O2+ -2.06 185.0966 C13H13O1+ 2.69 187.1125 C13H15O1+ 3.99 189.0921 C12H13O2+ 5.75 197.0971 C14H13O1+ 5.06 201.0912 C13H13O2+ 0.93 215.1081 C14H15O2+ 6.68 217.1214 C14H17O2+ -4.22 231.1024 C14H15O3+ 3.57 233.1183 C14H17O3+ 4.61 243.1006 C15H15O3+ -4.01 261.1139 C15H17O4+ 6.76 279.1249 C15H19O5+ 7.89 321.1346 C17H21O6+ 4.17 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 51.3733 1931.1182861328125 34 51.7342 1802.609375 32 79.0542 9994.966796875 183 81.0707 2268.509033203125 40 84.831 1864.1934814453125 33 89.1794 1929.7945556640625 34 91.0554 2593.00830078125 46 93.0699 54185.9296875 999 95.0855 2313.46337890625 41 97.0648 4487.77197265625 81 107.2743 2198.939208984375 39 109.0659 8747.890625 160 121.0648 2287.48291015625 41 125.0597 4548.71875 82 137.0597 26535.978515625 488 153.0546 2584.75 46 157.1012 9171.9921875 168 159.0804 2439.35546875 44 161.0597 4422.14794921875 80 173.0961 3362.705810546875 61 175.0754 3130.49609375 56 185.0961 22930.412109375 422 187.1118 11650.5546875 214 189.091 2704.408935546875 48 197.0961 8736.212890625 160 201.091 4022.887451171875 73 213.8833 2373.554443359375 42 215.1067 47089.68359375 868 217.1223 25847.421875 476 231.1016 3352.15478515625 60 233.1172 2210.134033203125 39 243.1016 3498.282470703125 63 261.1121 46143.8515625 850 279.1227 4716.09716796875 86 321.1333 9600.4736328125 176 //