MassBank Record: AC000374



 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000374
RECORD_TITLE: 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 137.0603 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: splash10-01ri-1980000000-62009fbd46e5865d2a6a PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 83.0498 C5H7O1+ 7.87 95.05 C6H7O1+ 8.98 97.0654 C6H9O1+ 6.2 105.0704 C8H9+ 4.87 107.0491 C7H7O1+ -0.43 122.0563 C4H10O4+ -8.64 125.0601 C7H9O2+ 3.13 135.0449 C8H7O2+ 6.25 137.0603 C8H9O2+ 4.32 157.101 C12H13+ -1.22 159.0807 C11H11O1+ 1.57 159.1168 C12H15+ -0.28 161.0961 C11H13O1+ -0.01 171.0818 C12H11O1+ 7.89 173.0968 C12H13O1+ 4.03 175.075 C11H11O2+ -2.06 177.0918 C11H13O2+ 4.45 185.0969 C13H13O1+ 4.31 187.1125 C13H15O1+ 3.99 189.0897 C12H13O2+ -6.94 197.0971 C14H13O1+ 5.06 198.0665 C13H10O2+ -5.22 201.0912 C13H13O2+ 0.93 203.1076 C13H15O2+ 4.61 213.0902 C14H13O2+ -3.81 215.1081 C14H15O2+ 6.68 219.101 C13H15O3+ -2.62 223.0987 C12H15O4+ 9.93 231.1023 C14H15O3+ 3.14 233.1183 C14H17O3+ 4.61 243.1006 C15H15O3+ -4.01 249.1133 C14H17O4+ 4.67 254.1294 C17H18O2+ -2.92 261.1142 C15H17O4+ 7.9 279.1249 C15H19O5+ 7.89 297.1323 C15H21O6+ -3.23 321.1346 C17H21O6+ 4.17 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 60.8837 1780.8756103515625 38 62.6884 2159.9921875 47 63.4058 1958.27490234375 42 69.0343 10137.2548828125 224 81.0707 3659.2373046875 80 83.0491 2168.92236328125 47 95.0491 2987.88818359375 65 97.0648 3387.826904296875 74 105.0699 3385.00830078125 74 107.0491 3233.4912109375 70 109.0659 4633.73681640625 102 111.4477 2054.72021484375 44 122.0574 2127.1962890625 46 125.0597 10338.8935546875 229 135.0441 2348.297607421875 51 137.0597 44937.03515625 999 143.8538 2190.9169921875 47 157.1012 4234.92138671875 93 159.0804 5484.55517578125 121 159.1168 4301.24951171875 94 161.0961 3011.3056640625 66 171.0804 2814.7666015625 61 173.0961 9052.044921875 200 175.0754 10675.876953125 236 177.091 3061.72265625 67 185.0961 5595.99560546875 123 187.1118 4198.7470703125 92 189.091 11050.3291015625 244 197.0961 4208.30078125 92 198.0675 2362.56201171875 51 201.091 5412.083984375 119 203.1067 15157.287109375 336 205.0881 3478.71337890625 76 213.091 18574.1484375 412 215.1067 9272.453125 205 219.1016 3717.41015625 81 223.0965 2419.776123046875 52 231.1016 25031.775390625 556 233.1172 3277.8125 71 243.1016 8890.8408203125 196 249.1121 5359.85693359375 118 254.1301 2673.00341796875 58 261.1121 25087.203125 557 279.1227 12630.859375 280 297.1333 3128.111083984375 68 321.1333 5551.166015625 122 //

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