ACCESSION: MSBNK-AAFC-AC000389
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 30; 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$NAME: 3-Acetyldeoxynivalenol
CH$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$FOCUSED_ION: BASE_PEAK 215.1082
MS$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$SPLASH: splash10-0i39-1960000000-a06634197a6b82e55168
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0548 C6H7+ 7.13
  91.0546 C7H7+ 4.0
  93.0703 C7H9+ 4.43
  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
  109.0291 C6H5O2+ 6.38
  109.0649 C7H9O1+ 0.94
  111.0448 C6H7O2+ 6.7
  121.0659 C8H9O1+ 9.1
  123.0445 C7H7O2+ 3.61
  125.0601 C7H9O2+ 3.13
  129.0701 C10H9+ 1.64
  131.0852 C10H11+ -2.59
  133.0648 C9H9O1+ 0.02
  133.1012 C10H13+ 0.06
  135.0449 C8H7O2+ 6.25
  135.0806 C9H11O1+ 1.11
  137.0601 C8H9O2+ 2.86
  139.0762 C8H11O2+ 6.04
  143.0861 C11H11+ 3.91
  145.1007 C11H13+ -3.39
  147.0804 C10H11O1+ -0.34
  151.0752 C9H11O2+ -1.06
  153.0549 C8H9O3+ 1.84
  155.0847 C12H11+ -5.42
  156.0935 C12H12+ 0.86
  157.1011 C12H13+ -0.59
  159.0807 C11H11O1+ 1.57
  159.1168 C12H15+ -0.28
  161.0592 C10H9O2+ -3.15
  161.0961 C11H13O1+ -0.01
  163.0752 C10H11O2+ -0.98
  169.1018 C13H13+ 3.6
  171.1181 C13H15+ 7.34
  173.0965 C12H13O1+ 2.3
  175.0749 C11H11O2+ -2.63
  175.1118 C12H15O1+ 0.26
  177.0918 C11H13O2+ 4.45
  179.0709 C10H11O3+ 3.52
  181.0857 C10H13O3+ -1.23
  185.097 C13H13O1+ 4.85
  187.1125 C13H15O1+ 3.99
  189.0921 C12H13O2+ 5.75
  191.1059 C12H15O2+ -4.0
  197.0973 C14H13O1+ 6.08
  199.1124 C14H15O1+ 3.24
  201.0911 C13H13O2+ 0.44
  203.1076 C13H15O2+ 4.61
  205.0853 C12H13O3+ -3.03
  205.1215 C13H17O2+ -3.98
  213.0904 C14H13O2+ -2.87
  215.1082 C14H15O2+ 7.14
  217.1242 C14H17O2+ 8.68
  219.101 C13H15O3+ -2.62
  225.0906 C15H13O2+ -1.83
  231.1023 C14H15O3+ 3.14
  233.1182 C14H17O3+ 4.18
  243.1005 C15H15O3+ -4.42
  249.1133 C14H17O4+ 4.67
  251.1282 C14H19O4+ 1.64
  261.1139 C15H17O4+ 6.76
  263.1268 C15H19O4+ -3.75
  279.125 C15H19O5+ 8.25
  321.1344 C17H21O6+ 3.55
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  69.0343 4481.6796875 55
  79.0542 14452.2314453125 181
  81.0707 13305.8212890625 166
  91.0542 3795.530517578125 46
  93.0699 22001.806640625 276
  95.0491 8662.9169921875 108
  97.0648 3764.730712890625 46
  105.0699 8873.814453125 111
  107.0491 4150.51025390625 51
  107.0855 5391.21826171875 67
  109.0284 27228.126953125 342
  109.0648 21532.234375 270
  111.0441 4736.75537109375 58
  121.0648 10410.7109375 130
  123.0441 13874.7783203125 174
  125.0597 12237.830078125 153
  129.0699 3352.474853515625 41
  131.0855 4270.65283203125 52
  133.0648 3641.645263671875 44
  133.1012 2555.620361328125 31
  135.0441 3791.583251953125 46
  135.0804 12084.1435546875 151
  137.0597 19882.02734375 250
  139.0754 2568.62890625 31
  143.0855 4631.84912109375 57
  145.1012 14054.6650390625 176
  147.0804 22042.88671875 277
  149.0612 2624.976806640625 32
  151.0754 4059.515380859375 50
  153.0546 5584.9013671875 69
  155.0855 2707.289306640625 33
  156.0934 3301.121826171875 40
  157.1012 18748.384765625 235
  159.0804 14754.8408203125 185
  159.1168 14266.6025390625 179
  161.0597 3171.042236328125 39
  161.0961 4354.68798828125 53
  163.0754 20433.431640625 256
  169.1012 17790.443359375 223
  171.1168 17018.814453125 213
  173.0961 33851.19140625 426
  175.0754 17444.708984375 219
  175.1118 21203.609375 266
  177.091 4587.9306640625 56
  179.0703 3175.238525390625 39
  181.0859 8808.955078125 110
  185.0961 27733.865234375 349
  187.1118 30703.330078125 386
  189.091 12845.00390625 161
  191.1067 4164.115234375 51
  197.0961 17016.03125 213
  199.1118 11623.326171875 145
  201.091 15513.451171875 194
  203.1067 50003.26953125 630
  205.0859 10267.16796875 128
  205.1223 4779.99462890625 59
  213.091 12979.810546875 162
  215.1067 79208.4453125 999
  217.1223 3916.42138671875 48
  219.1016 10992.0166015625 137
  225.091 3522.556884765625 43
  231.1016 27672.787109375 348
  233.1172 25106.18359375 315
  243.1016 18342.107421875 230
  249.1121 4715.609375 58
  251.1278 9642.0771484375 120
  261.1121 60928.48046875 768
  263.1278 5499.89697265625 68
  279.1227 39683.15234375 499
  321.1333 24168.248046875 304
//