ACCESSION: MSBNK-AAFC-AC000376
RECORD_TITLE: 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 55; 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 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$FOCUSED_ION: BASE_PEAK 137.0602
MS$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$SPLASH: splash10-0a7r-3900000000-c943d17da52816d8dbd2
PK$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
  107.0502 C7H7O1+ 9.85
  107.0859 C8H11+ 3.36
  117.07 C9H9+ 0.96
  119.0866 C9H11+ 8.9
  121.0647 C8H9O1+ -0.81
  125.0601 C7H9O2+ 3.13
  129.0701 C10H9+ 1.64
  131.0852 C10H11+ -2.59
  135.0806 C9H11O1+ 1.11
  137.0602 C8H9O2+ 3.59
  143.0861 C11H11+ 3.91
  145.1024 C11H13+ 8.33
  147.0804 C10H11O1+ -0.34
  157.101 C12H13+ -1.22
  159.0807 C11H11O1+ 1.57
  161.0592 C10H9O2+ -3.15
  172.088 C12H12O1+ -1.6
  173.0968 C12H13O1+ 4.03
  175.075 C11H11O2+ -2.06
  189.0921 C12H13O2+ 5.75
  213.0904 C14H13O2+ -2.87
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  54.8948 1765.715576171875 61
  59.5789 2274.220947265625 79
  59.6675 1888.193359375 65
  59.9721 1724.447998046875 59
  65.4315 2200.614013671875 76
  67.055 3837.822021484375 134
  69.0343 11808.138671875 415
  79.0555 8973.341796875 315
  81.0707 9453.185546875 332
  83.0491 2851.637939453125 99
  91.0554 3784.48291015625 132
  91.2478 2121.36279296875 73
  92.1859 2574.662841796875 89
  95.0491 5031.2607421875 176
  97.0648 2219.368408203125 77
  99.9264 2307.1767578125 80
  105.0699 12338.154296875 433
  107.0491 4875.54833984375 170
  107.0855 4178.60595703125 146
  109.066 10395.7626953125 365
  117.0699 2790.144775390625 97
  119.0855 2642.532470703125 92
  121.0648 4642.7802734375 162
  125.0597 5527.57568359375 193
  129.0699 2714.41064453125 94
  131.0855 9325.9482421875 327
  135.0804 3720.44482421875 130
  137.0597 28371.556640625 999
  143.0855 5467.8349609375 191
  145.1012 4006.227294921875 140
  147.0804 2695.357421875 94
  155.3011 2479.242431640625 86
  157.1012 4836.6259765625 169
  159.0804 8898.955078125 312
  161.0597 3903.102294921875 136
  168.3182 2375.26806640625 82
  172.0883 2404.75732421875 83
  173.0961 3817.80517578125 133
  175.0754 11103.779296875 390
  189.091 4849.92333984375 169
  213.091 3790.1484375 132
  267.787 2493.013427734375 86
  296.4437 2282.18115234375 79
//