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MassBank Record: MSBNK-AAFC-AC000391

3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 55; R=17500; [M-H2O+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-AAFC-AC000391
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 55; 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.77
AC$CHROMATOGRAPHY: NAPS_RTI 733
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 79.0548
MS$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$SPLASH: splash10-0a6u-3900000000-2fb7219d2bbb1ab36bd2
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  65.0391 C5H5+ 7.93
  69.0702 C5H9+ 4.52
  79.0548 C6H7+ 7.13
  83.0498 C5H7O1+ 7.87
  91.0546 C7H7+ 4.0
  93.0704 C7H9+ 5.5
  95.05 C6H7O1+ 8.98
  95.0861 C7H11+ 5.89
  97.0652 C6H9O1+ 4.14
  105.0706 C8H9+ 6.78
  107.0502 C7H7O1+ 9.85
  107.0859 C8H11+ 3.36
  109.0292 C6H5O2+ 7.3
  109.0648 C7H9O1+ 0.02
  111.0448 C6H7O2+ 6.7
  115.0539 C9H7+ -2.92
  117.0696 C9H9+ -2.46
  119.0864 C9H11+ 7.22
  121.0647 C8H9O1+ -0.81
  123.0445 C7H7O2+ 3.61
  125.0601 C7H9O2+ 3.13
  128.0621 C10H8+ 0.3
  129.0699 C10H9+ 0.09
  130.0774 C10H10+ -2.41
  131.0854 C10H11+ -1.07
  133.0648 C9H9O1+ 0.02
  135.0806 C9H11O1+ 1.11
  137.0607 C8H9O2+ 7.24
  141.07 C11H9+ 0.79
  142.0782 C11H10+ 3.42
  143.0861 C11H11+ 3.91
  144.093 C11H12+ -2.54
  145.0659 C10H9O1+ 7.6
  145.1009 C11H13+ -2.01
  147.0804 C10H11O1+ -0.34
  151.0383 C8H7O3+ -4.41
  153.0692 C12H9+ -4.49
  154.0784 C12H10+ 4.45
  155.0865 C12H11+ 6.19
  156.0935 C12H12+ 0.86
  157.0655 C11H9O1+ 4.47
  157.101 C12H13+ -1.22
  158.073 C11H10O1+ 2.38
  159.0808 C11H11O1+ 2.2
  159.1168 C12H15+ -0.28
  161.0612 C10H9O2+ 9.26
  161.0961 C11H13O1+ -0.01
  163.0749 C10H11O2+ -2.82
  167.0863 C13H11+ 4.55
  169.1018 C13H13+ 3.6
  170.0738 C12H10O1+ 6.91
  171.1178 C13H15+ 5.59
  172.088 C12H12O1+ -1.6
  173.0963 C12H13O1+ 1.14
  175.075 C11H11O2+ -2.06
  175.112 C12H15O1+ 1.4
  182.0722 C13H10O1+ -2.33
  185.0967 C13H13O1+ 3.23
  187.1125 C13H15O1+ 3.99
  189.0921 C12H13O2+ 5.75
  197.0971 C14H13O1+ 5.06
  198.0692 C13H10O2+ 8.41
  203.1078 C13H15O2+ 5.59
  215.1081 C14H15O2+ 6.68
  261.1141 C15H17O4+ 7.52
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  53.0396 3045.5986328125 60
  55.0188 3644.646728515625 72
  59.6295 2040.5045166015625 40
  62.3302 2096.32177734375 41
  65.0386 2016.8760986328125 39
  66.5033 1850.0072021484375 36
  67.055 11475.607421875 230
  69.0343 12596.0576171875 252
  69.0699 2463.606201171875 48
  79.0542 49676.546875 999
  79.5976 2565.54638671875 50
  81.0708 31608.552734375 635
  83.0491 5250.1279296875 104
  91.0542 33569.125 674
  93.0699 29232.4296875 587
  95.0491 28475.52734375 572
  95.0855 2581.539794921875 50
  97.0648 18218.833984375 365
  105.0448 4049.224365234375 80
  105.0699 34960.9296875 702
  107.0491 14984.6494140625 300
  107.0855 13870.1015625 278
  108.2537 2034.1651611328125 39
  109.0284 27819.916015625 559
  109.0648 29005.697265625 582
  111.0441 8988.693359375 179
  115.0542 3061.93115234375 60
  115.7394 2573.735107421875 50
  117.0628 2539.037841796875 50
  117.0699 19554.29296875 392
  119.0855 23244.20703125 466
  121.0648 10368.138671875 207
  123.0441 16608.271484375 333
  125.0597 12703.6064453125 254
  128.0621 11143.7265625 223
  129.0699 26692.373046875 536
  130.0777 3490.869873046875 69
  131.0855 16560.974609375 332
  133.0648 4116.5166015625 81
  133.1026 8123.38037109375 162
  135.0804 11572.31640625 231
  137.0597 18567.076171875 372
  141.0699 12922.357421875 259
  142.0777 26610.27734375 534
  143.0855 19330.939453125 388
  144.0934 3841.86767578125 76
  145.0648 11032.2265625 221
  145.1012 22218.173828125 446
  145.1123 1964.162109375 38
  145.1173 1841.6541748046875 36
  147.0804 21450.177734375 430
  151.039 3873.993408203125 76
  153.0699 3958.80517578125 78
  154.0777 12165.3017578125 243
  155.0855 5523.37939453125 110
  156.0934 4222.44873046875 83
  157.0648 4401.42529296875 87
  157.1012 22080.623046875 443
  158.0726 13782.86328125 276
  159.0804 20917.775390625 420
  159.1168 9086.244140625 181
  161.0597 3468.75732421875 68
  161.0961 9961.4853515625 199
  163.0754 10142.544921875 203
  167.0855 4408.92431640625 87
  169.1012 16490.82421875 330
  170.0726 3156.88525390625 62
  171.1168 3999.361572265625 79
  172.0883 10145.337890625 203
  173.0961 18669.39453125 374
  175.0754 11715.1005859375 234
  175.1118 16707.603515625 335
  182.0726 8511.091796875 170
  185.0961 17927.44140625 359
  187.1118 11902.75390625 238
  189.091 4759.18017578125 94
  196.6072 2561.921630859375 50
  197.0961 11822.7451171875 236
  198.0675 2583.884521484375 51
  203.1067 5244.6669921875 104
  213.0933 2875.879638671875 56
  215.1067 10451.1416015625 209
  220.4329 2335.7890625 46
  236.8285 2273.4833984375 44
  261.1121 2806.130859375 55
  275.2597 2397.781005859375 47
//

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