MassBank Record: AC000386



 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000386
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 55; 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$NAME: 3-Acetyldeoxynivalenol CH$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 55(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$FOCUSED_ION: BASE_PEAK 175.0751 MS$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$SPLASH: splash10-056r-1900000000-dd7e0d4148f95b104562 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0548 C6H7+ 7.13 83.0498 C5H7O1+ 7.87 91.0546 C7H7+ 4.0 93.0704 C7H9+ 5.5 95.05 C6H7O1+ 8.98 97.0655 C6H9O1+ 7.23 99.0445 C5H7O2+ 4.48 105.0704 C8H9+ 4.87 107.0501 C7H7O1+ 8.91 107.0856 C8H11+ 0.56 108.0574 C7H8O1+ 3.96 109.0649 C7H9O1+ 0.94 115.0548 C9H7+ 4.9 117.07 C9H9+ 0.96 119.0866 C9H11+ 8.9 121.0647 C8H9O1+ -0.81 123.0444 C7H7O2+ 2.8 124.053 C7H8O2+ 9.01 125.0601 C7H9O2+ 3.13 128.062 C10H8+ -0.48 129.0702 C10H9+ 2.42 130.0787 C10H10+ 7.58 131.0496 C9H7O1+ 3.46 131.0852 C10H11+ -2.59 133.0648 C9H9O1+ 0.02 133.1005 C10H13+ -5.2 135.0448 C8H7O2+ 5.51 135.0806 C9H11O1+ 1.11 136.0523 C8H8O2+ 3.07 137.0603 C8H9O2+ 4.32 141.0699 C11H9+ 0.09 142.0782 C11H10+ 3.42 143.0859 C11H11+ 2.52 144.093 C11H12+ -2.54 145.0642 C10H9O1+ -4.12 145.1023 C11H13+ 7.64 146.0738 C10H10O1+ 8.05 147.0804 C10H11O1+ -0.34 149.0598 C9H9O2+ 0.62 149.0952 C10H13O1+ -6.05 151.04 C8H7O3+ 6.85 151.0752 C9H11O2+ -1.06 152.0628 C12H8+ 4.85 153.055 C8H9O3+ 2.5 153.0692 C12H9+ -4.49 154.0782 C12H10+ 3.15 155.0865 C12H11+ 6.19 157.0654 C11H9O1+ 3.83 157.101 C12H13+ -1.22 158.073 C11H10O1+ 2.38 159.0806 C11H11O1+ 0.94 159.1165 C12H15+ -2.16 160.0884 C11H12O1+ 0.77 161.0592 C10H9O2+ -3.15 161.096 C11H13O1+ -0.63 162.0682 C10H10O2+ 4.11 163.0747 C10H11O2+ -4.05 165.07 C13H9+ 0.68 165.0925 C10H13O2+ 9.01 166.0788 C13H10+ 6.54 167.0861 C13H11+ 3.35 169.1014 C13H13+ 1.23 170.0735 C12H10O1+ 5.15 171.0816 C12H11O1+ 6.72 172.0884 C12H12O1+ 0.72 173.06 C11H9O2+ 1.69 173.0966 C12H13O1+ 2.88 174.0687 C11H10O2+ 6.7 175.0751 C11H11O2+ -1.49 175.1126 C12H15O1+ 4.83 177.0915 C11H13O2+ 2.76 179.0868 C14H11+ 7.04 182.0722 C13H10O1+ -2.33 183.0802 C13H11O1+ -1.37 185.0967 C13H13O1+ 3.23 187.0765 C12H11O2+ 6.09 187.1124 C13H15O1+ 3.45 188.0824 C12H12O2+ -4.18 189.092 C12H13O2+ 5.22 195.081 C14H11O1+ 2.82 197.0971 C14H13O1+ 5.06 198.0691 C13H10O2+ 7.91 201.0909 C13H13O2+ -0.56 203.1076 C13H15O2+ 4.61 213.0904 C14H13O2+ -2.87 215.108 C14H15O2+ 6.21 219.101 C13H15O3+ -2.62 231.1023 C14H15O3+ 3.14 279.1249 C15H19O5+ 7.89 PK$NUM_PEAK: 95 PK$PEAK: m/z int. rel.int. 55.0189 19328.388671875 93 67.0551 27066.70703125 131 69.0343 66506.734375 324 79.0542 125706.375 614 81.0708 100967.0234375 493 83.0491 15886.6748046875 76 91.0542 75802.96875 370 93.0699 37629.046875 183 95.0491 63314.06640625 308 97.0648 50532.859375 246 99.0441 14088.3525390625 67 103.0556 10716.0546875 51 105.0699 96471.2421875 471 107.0491 76170.6015625 371 107.0855 27275.45703125 132 108.057 11131.5205078125 53 109.0648 108337.8359375 529 115.0542 20390.37109375 98 117.0699 56236.703125 274 119.0855 45267.09375 220 121.0648 75782.203125 369 123.0441 56503.31640625 275 124.0519 20646.33984375 100 125.0597 96671.1875 472 128.0621 35074.1015625 170 129.0699 87543.015625 427 130.0777 17773.548828125 85 131.0491 10053.54296875 48 131.0855 60374.91796875 294 133.0648 39246.9375 191 133.1012 21622.49609375 104 135.0441 13764.9150390625 66 135.0804 54945.55078125 267 136.0519 11602.3046875 55 137.0597 195993.328125 958 141.0699 47182.53125 229 142.0777 95317.84375 465 143.0855 57764.46875 281 144.0934 10782.474609375 51 145.0648 57412.49609375 280 145.1012 57399.89453125 279 146.0726 11564.55859375 55 147.0804 68995.546875 336 149.0597 21191.822265625 102 149.0961 26074.548828125 126 151.039 21314.931640625 103 151.0754 12751.0947265625 61 152.0621 22961.244140625 111 153.0546 20058.189453125 97 153.0699 14992.345703125 72 154.0777 34035.33203125 165 155.0855 35297.9453125 171 157.0648 20554.09375 99 157.1012 99371.234375 485 158.0726 42154.93359375 205 159.0804 100798.296875 492 159.1168 29781.806640625 144 160.0883 12165.9208984375 58 161.0597 86039.671875 420 161.0961 43890.37109375 213 162.0675 13526.9931640625 65 163.0754 45850.09765625 223 165.0699 23264.365234375 112 165.091 9507.541015625 45 166.0777 10006.5283203125 47 167.0855 51865.47265625 252 169.1012 36480.87890625 177 170.0726 36104.71484375 175 171.0804 32024.4609375 155 172.0883 22909.287109375 111 173.0597 13434.9677734375 64 173.0961 67411.78125 328 174.0675 45006.62890625 219 175.0754 204295.015625 999 175.1118 32011.197265625 155 177.091 32810.52734375 159 179.0855 13555.216796875 65 182.0726 24943.701171875 121 183.0804 27140.650390625 131 185.0961 88406.0625 431 187.0754 26669.751953125 129 187.1118 16026.068359375 77 188.0832 40251.70703125 196 189.091 62228.43359375 303 195.0804 37039.62890625 180 197.0961 29125.712890625 141 198.0675 104936.34375 512 201.091 66618.46875 325 203.1067 61019.4609375 297 205.0881 11545.873046875 55 213.091 79700.7890625 389 215.1067 14747.7216796875 71 219.1016 13836.169921875 66 231.1016 47795.83203125 232 279.1227 10775.7236328125 51 //

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