MassBank Record: AC000381



 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 55; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000381
RECORD_TITLE: 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 93.0705 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: splash10-052o-5900000000-88c6fe68b147bc1637d6 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0548 C6H7+ 7.13 91.0546 C7H7+ 4.0 93.0705 C7H9+ 6.58 95.05 C6H7O1+ 8.98 95.0861 C7H11+ 5.89 97.0654 C6H9O1+ 6.2 105.0704 C8H9+ 4.87 109.0292 C6H5O2+ 7.3 115.055 C9H7+ 6.64 121.0647 C8H9O1+ -0.81 123.0446 C7H7O2+ 4.42 125.0601 C7H9O2+ 3.13 128.0621 C10H8+ 0.3 129.0701 C10H9+ 1.64 131.0852 C10H11+ -2.59 133.0648 C9H9O1+ 0.02 137.0601 C8H9O2+ 2.86 141.0701 C11H9+ 1.5 142.078 C11H10+ 2.01 143.0861 C11H11+ 3.91 145.0659 C10H9O1+ 7.6 145.1007 C11H13+ -3.39 157.0655 C11H9O1+ 4.47 157.1015 C12H13+ 1.96 159.0807 C11H11O1+ 1.57 161.0592 C10H9O2+ -3.15 165.0543 C9H9O3+ -1.93 169.1018 C13H13+ 3.6 170.0717 C12H10O1+ -5.43 175.075 C11H11O2+ -2.06 185.0965 C13H13O1+ 2.15 197.0971 C14H13O1+ 5.06 215.1081 C14H15O2+ 6.68 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 69.0343 3031.837890625 93 74.4645 2084.77685546875 63 79.0542 22155.16015625 687 81.0707 14491.720703125 449 91.0542 15701.16015625 487 93.0699 32160.029296875 999 95.0491 10303.5634765625 319 95.0855 3271.549072265625 100 97.0648 4124.56640625 127 105.0699 5428.61767578125 167 109.0284 9458.6328125 293 109.0659 13399.185546875 415 115.0542 2558.968505859375 78 121.0648 2823.190185546875 86 123.0441 3228.167236328125 99 124.7886 2040.7838134765625 62 125.0597 2382.1337890625 73 128.0621 2219.87646484375 68 129.0699 10569.0595703125 327 131.0855 4018.48046875 123 133.0648 2250.9228515625 68 137.0597 19163.203125 594 141.0699 4396.56201171875 135 142.0777 19968.2265625 619 143.0855 2811.569580078125 86 145.0648 2678.0263671875 82 145.1012 2971.42724609375 91 151.644 2174.546875 66 157.0648 2792.16455078125 85 157.1012 24964.578125 775 159.0804 4063.87841796875 125 161.0597 4885.58203125 150 165.0546 2233.986572265625 68 169.1012 2591.24560546875 79 170.0726 4996.1416015625 154 175.0754 2774.215087890625 85 185.0961 15704.623046875 487 197.0961 3504.0498046875 107 215.1067 5323.15576171875 164 //