MassBank Record: AC000384



 3-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: AC000384
RECORD_TITLE: 3-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 commercial standard

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 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$CHROMATOGRAPHY: RETENTION_TIME 2.77 AC$CHROMATOGRAPHY: NAPS_RTI 733 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 231.1024 MS$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$SPLASH: splash10-0w5i-0790000000-1bab38a908f28ef342b5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0548 C6H7+ 7.13 93.0704 C7H9+ 5.5 95.05 C6H7O1+ 8.98 97.0654 C6H9O1+ 6.2 99.0445 C5H7O2+ 4.48 107.0501 C7H7O1+ 8.91 109.0649 C7H9O1+ 0.94 121.0645 C8H9O1+ -2.46 123.0446 C7H7O2+ 4.42 125.0601 C7H9O2+ 3.13 131.0852 C10H11+ -2.59 133.0647 C9H9O1+ -0.74 135.0448 C8H7O2+ 5.51 135.0802 C9H11O1+ -1.85 137.0603 C8H9O2+ 4.32 143.086 C11H11+ 3.21 145.0642 C10H9O1+ -4.12 145.1008 C11H13+ -2.7 147.0801 C10H11O1+ -2.38 149.0595 C9H9O2+ -1.4 149.0975 C10H13O1+ 9.38 151.0382 C8H7O3+ -5.07 153.0547 C8H9O3+ 0.54 157.1011 C12H13+ -0.59 159.0809 C11H11O1+ 2.83 159.117 C12H15+ 0.98 161.0591 C10H9O2+ -3.77 161.0963 C11H13O1+ 1.23 163.0748 C10H11O2+ -3.43 169.1018 C13H13+ 3.6 171.0798 C12H11O1+ -3.8 173.0967 C12H13O1+ 3.45 175.075 C11H11O2+ -2.06 175.1116 C12H15O1+ -0.88 177.0918 C11H13O2+ 4.45 185.0967 C13H13O1+ 3.23 187.076 C12H11O2+ 3.42 187.1122 C13H15O1+ 2.38 189.0919 C12H13O2+ 4.7 191.1083 C12H15O2+ 8.56 193.086 C11H13O3+ 0.4 195.0811 C14H11O1+ 3.33 197.097 C14H13O1+ 4.56 198.0663 C13H10O2+ -6.23 201.091 C13H13O2+ -0.06 203.0693 C12H11O3+ -4.78 203.1077 C13H15O2+ 5.1 205.0855 C12H13O3+ -2.06 205.1243 C13H17O2+ 9.67 213.0904 C14H13O2+ -2.87 215.108 C14H15O2+ 6.21 219.1012 C13H15O3+ -1.71 223.0955 C12H15O4+ -4.41 225.0903 C15H13O2+ -3.16 231.1024 C14H15O3+ 3.57 233.1187 C14H17O3+ 6.32 243.1003 C15H15O3+ -5.24 249.1136 C14H17O4+ 5.88 251.1282 C14H19O4+ 1.64 261.1139 C15H17O4+ 6.76 279.1247 C15H19O5+ 7.17 297.1318 C15H21O6+ -4.91 321.1332 C17H21O6+ -0.19 339.1459 C17H23O7+ 6.13 PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 69.0342 25165.123046875 74 79.0542 22204.923828125 65 81.0707 31135.146484375 92 93.0699 12999.3681640625 38 95.0491 13180.318359375 38 97.0648 21506.095703125 63 99.0441 11830.1142578125 34 107.0491 33024.17578125 98 109.0648 88698.84375 266 121.0648 19312.23828125 57 123.0441 32685.728515625 97 125.0597 102622.3359375 308 131.0855 16356.251953125 48 133.0648 11874.1044921875 34 135.0441 14974.6806640625 44 135.0804 19720.998046875 58 137.0597 173102.90625 520 143.0855 11234.646484375 32 145.0648 19887.5546875 58 145.1012 20340.91015625 60 147.0804 23149.30078125 68 149.0597 12885.04296875 37 149.0961 12043.87109375 35 151.039 12855.9296875 37 153.0546 40393.29296875 120 157.1012 32945.625 98 159.0804 38085.3125 113 159.1168 23665.5 70 161.0597 31735.705078125 94 161.0961 21910.6796875 65 163.0754 54914.96875 164 169.1012 27349.330078125 81 171.0804 17425.0859375 51 173.0961 47029.58203125 140 175.0754 113728.828125 341 175.1118 23651.736328125 70 177.091 29310.375 87 185.0961 81413.2109375 244 187.0754 15456.330078125 45 187.1118 63605.5234375 190 189.091 122336.828125 367 191.1067 13368.955078125 39 193.0859 27799.568359375 82 195.0804 12459.091796875 36 197.0961 50949.203125 152 198.0675 17278.541015625 51 201.091 139283.546875 418 203.0703 11087.0048828125 32 203.1067 267560.90625 805 205.0859 39591.203125 118 205.1223 12643.8076171875 37 213.091 296737.90625 893 215.1067 113030.65625 339 219.1016 78027.3046875 234 223.0965 44251.35546875 132 225.091 24169.310546875 71 231.1016 331675.5625 999 233.1172 27452.25390625 81 243.1016 54292.26171875 162 249.1121 42146.98828125 126 251.1278 11335.6943359375 33 261.1121 68416.40625 205 279.1227 183546.28125 552 297.1333 44123.5703125 132 321.1333 39409.5859375 117 339.1438 20949.607421875 62 //