ACCESSION: MSBNK-AAFC-AC000380
RECORD_TITLE: 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 40; 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 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 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$FOCUSED_ION: BASE_PEAK 93.0704
MS$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$SPLASH: splash10-000l-4920000000-e2a31d49379dee09f2a8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0548 C6H7+ 7.13
  91.0546 C7H7+ 4.0
  93.0704 C7H9+ 5.5
  95.05 C6H7O1+ 8.98
  95.0861 C7H11+ 5.89
  97.0654 C6H9O1+ 6.2
  105.0704 C8H9+ 4.87
  107.0859 C8H11+ 3.36
  109.0292 C6H5O2+ 7.3
  109.065 C7H9O1+ 1.85
  121.0647 C8H9O1+ -0.81
  123.0446 C7H7O2+ 4.42
  125.0601 C7H9O2+ 3.13
  129.0701 C10H9+ 1.64
  135.0806 C9H11O1+ 1.11
  137.0603 C8H9O2+ 4.32
  141.0701 C11H9+ 1.5
  142.0784 C11H10+ 4.83
  145.0659 C10H9O1+ 7.6
  145.1007 C11H13+ -3.39
  157.1014 C12H13+ 1.32
  159.0807 C11H11O1+ 1.57
  159.1168 C12H15+ -0.28
  161.0592 C10H9O2+ -3.15
  161.0961 C11H13O1+ -0.01
  167.0863 C13H11+ 4.55
  169.1018 C13H13+ 3.6
  170.0738 C12H10O1+ 6.91
  172.088 C12H12O1+ -1.6
  173.0968 C12H13O1+ 4.03
  175.075 C11H11O2+ -2.06
  175.1124 C12H15O1+ 3.69
  182.0722 C13H10O1+ -2.33
  185.0969 C13H13O1+ 4.31
  187.0737 C12H11O2+ -8.87
  187.1125 C13H15O1+ 3.99
  189.0921 C12H13O2+ 5.75
  197.0971 C14H13O1+ 5.06
  200.0833 C13H12O2+ 0.57
  215.108 C14H15O2+ 6.21
  217.1242 C14H17O2+ 8.68
  243.1006 C15H15O3+ -4.01
  261.1141 C15H17O4+ 7.52
  279.1249 C15H19O5+ 7.89
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  69.0343 2702.698974609375 47
  79.0542 14172.6240234375 252
  81.0707 4804.28173828125 84
  91.0542 8734.6513671875 155
  93.0699 55947.4765625 999
  95.0491 10536.37890625 187
  95.0855 2235.585693359375 38
  97.0648 10401.359375 184
  105.0699 2601.024169921875 45
  107.0855 2206.975341796875 38
  109.0284 4076.268798828125 71
  109.0648 16116.986328125 287
  121.0648 4072.44482421875 71
  123.0441 4585.9150390625 80
  125.0597 4901.07470703125 86
  128.4506 1925.6754150390625 33
  129.0699 3535.4248046875 62
  135.0804 2578.516845703125 45
  137.0597 28572.771484375 509
  141.0699 2648.403564453125 46
  142.0777 5395.2490234375 95
  145.0648 2441.446044921875 42
  145.1012 2325.8671875 40
  147.9591 2154.7822265625 37
  157.1012 20468.59765625 364
  159.0804 3122.27734375 54
  159.1168 4366.93310546875 77
  161.0597 9099.2353515625 161
  161.0961 2293.557373046875 39
  167.0855 3029.803466796875 53
  169.1012 2492.703369140625 43
  170.0726 2550.335205078125 44
  172.0883 2681.5458984375 46
  173.0961 3337.320556640625 58
  175.0754 4498.21435546875 79
  175.1118 2657.926513671875 46
  182.0726 2579.596923828125 45
  185.0961 38950.76953125 695
  187.0754 2847.207763671875 49
  187.1118 10517.5595703125 186
  189.091 2652.78857421875 46
  197.0961 2676.13330078125 46
  200.0832 2915.064697265625 51
  213.0933 2532.89990234375 44
  215.1067 35876.5234375 640
  217.1223 10150.0205078125 180
  225.4819 2135.9775390625 37
  243.1016 2886.599853515625 50
  261.1121 9305.91015625 165
  279.1227 2273.637939453125 39
  309.0569 2653.348876953125 46
//