MassBank Record: AC000376



 15-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: AC000376
RECORD_TITLE: 15-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$NAME: 15-Acetyldeoxynivalenol CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 2.71 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 137.0602 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: splash10-0a7r-3900000000-c943d17da52816d8dbd2 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 83.0498 C5H7O1+ 7.87 95.05 C6H7O1+ 8.98 97.0654 C6H9O1+ 6.2 105.0704 C8H9+ 4.87 107.0502 C7H7O1+ 9.85 107.0859 C8H11+ 3.36 117.07 C9H9+ 0.96 119.0866 C9H11+ 8.9 121.0647 C8H9O1+ -0.81 125.0601 C7H9O2+ 3.13 129.0701 C10H9+ 1.64 131.0852 C10H11+ -2.59 135.0806 C9H11O1+ 1.11 137.0602 C8H9O2+ 3.59 143.0861 C11H11+ 3.91 145.1024 C11H13+ 8.33 147.0804 C10H11O1+ -0.34 157.101 C12H13+ -1.22 159.0807 C11H11O1+ 1.57 161.0592 C10H9O2+ -3.15 172.088 C12H12O1+ -1.6 173.0968 C12H13O1+ 4.03 175.075 C11H11O2+ -2.06 189.0921 C12H13O2+ 5.75 213.0904 C14H13O2+ -2.87 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 54.8948 1765.715576171875 61 59.5789 2274.220947265625 79 59.6675 1888.193359375 65 59.9721 1724.447998046875 59 65.4315 2200.614013671875 76 67.055 3837.822021484375 134 69.0343 11808.138671875 415 79.0555 8973.341796875 315 81.0707 9453.185546875 332 83.0491 2851.637939453125 99 91.0554 3784.48291015625 132 91.2478 2121.36279296875 73 92.1859 2574.662841796875 89 95.0491 5031.2607421875 176 97.0648 2219.368408203125 77 99.9264 2307.1767578125 80 105.0699 12338.154296875 433 107.0491 4875.54833984375 170 107.0855 4178.60595703125 146 109.066 10395.7626953125 365 117.0699 2790.144775390625 97 119.0855 2642.532470703125 92 121.0648 4642.7802734375 162 125.0597 5527.57568359375 193 129.0699 2714.41064453125 94 131.0855 9325.9482421875 327 135.0804 3720.44482421875 130 137.0597 28371.556640625 999 143.0855 5467.8349609375 191 145.1012 4006.227294921875 140 147.0804 2695.357421875 94 155.3011 2479.242431640625 86 157.1012 4836.6259765625 169 159.0804 8898.955078125 312 161.0597 3903.102294921875 136 168.3182 2375.26806640625 82 172.0883 2404.75732421875 83 173.0961 3817.80517578125 133 175.0754 11103.779296875 390 189.091 4849.92333984375 169 213.091 3790.1484375 132 267.787 2493.013427734375 86 296.4437 2282.18115234375 79 //

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