ACCESSION: MSBNK-AAFC-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 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$FOCUSED_ION: BASE_PEAK 231.1024
MS$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
//