MassBank Record: AC000375



 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000375
RECORD_TITLE: 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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: splash10-000i-2920000000-e6eb04c85faf0f241d83 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0548 C6H7+ 7.13 93.1641 C6H21+ 3.22 95.05 C6H7O1+ 8.98 97.0654 C6H9O1+ 6.2 105.0704 C8H9+ 4.87 119.0866 C9H11+ 8.9 121.0647 C8H9O1+ -0.81 125.0601 C7H9O2+ 3.13 131.0852 C10H11+ -2.59 137.0602 C8H9O2+ 3.59 142.0784 C11H10+ 4.83 143.0861 C11H11+ 3.91 145.0659 C10H9O1+ 7.6 145.1007 C11H13+ -3.39 157.101 C12H13+ -1.22 158.073 C11H10O1+ 2.38 159.0807 C11H11O1+ 1.57 159.1168 C12H15+ -0.28 161.0592 C10H9O2+ -3.15 161.0961 C11H13O1+ -0.01 172.088 C12H12O1+ -1.6 173.0968 C12H13O1+ 4.03 175.0757 C11H11O2+ 1.94 177.0918 C11H13O2+ 4.45 185.0969 C13H13O1+ 4.31 187.1125 C13H15O1+ 3.99 189.0921 C12H13O2+ 5.75 197.0971 C14H13O1+ 5.06 201.0912 C13H13O2+ 0.93 203.1078 C13H15O2+ 5.59 213.0904 C14H13O2+ -2.87 215.1081 C14H15O2+ 6.68 231.1024 C14H15O3+ 3.57 249.1133 C14H17O4+ 4.67 261.1141 C15H17O4+ 7.52 274.0249 C17H6O4+ -4.2 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 51.5368 1953.557861328125 44 54.5266 1630.952392578125 36 67.055 2684.676513671875 61 69.0343 11929.8701171875 276 69.0708 2634.29638671875 60 71.6809 2214.805908203125 50 76.5345 2453.17431640625 56 79.0542 4768.919921875 109 81.0707 4075.602294921875 93 83.0505 3079.91259765625 70 91.0554 3254.192626953125 74 91.4523 2101.2890625 47 93.1638 2112.898193359375 48 95.0491 4479.9482421875 103 97.0648 3528.90576171875 81 97.5708 2103.260498046875 47 105.0699 8423.9931640625 195 109.0659 8595.7822265625 199 110.5316 2508.37109375 57 119.0855 2440.49267578125 55 119.7227 2311.090576171875 52 121.0648 5489.548828125 126 125.0597 11217.3720703125 260 131.0855 5318.24853515625 122 137.0597 42977.08984375 999 141.0716 2217.922119140625 50 142.0777 2923.567626953125 67 143.0855 3876.82861328125 89 145.0648 2899.21435546875 66 145.1012 4332.8681640625 99 157.1012 3482.78564453125 80 158.0726 4304.53857421875 99 159.0804 2844.92724609375 65 159.1168 4317.23974609375 99 161.0597 2897.347412109375 66 161.0961 3522.383544921875 80 172.0883 2564.219970703125 58 173.0961 12223.4501953125 283 175.0754 16141.1005859375 374 177.091 3703.11572265625 85 185.0961 8206.6787109375 189 187.1118 4703.2060546875 108 189.091 14667.9599609375 340 197.0961 4021.888671875 92 201.091 4859.32275390625 112 203.1067 9080.8671875 210 213.091 10584.6748046875 245 215.1067 5188.34619140625 119 219.1041 2607.352783203125 59 231.1016 9854.9130859375 228 249.1121 3488.50634765625 80 261.1121 5500.63427734375 126 274.026 2142.937744140625 48 //