ACCESSION: MSBNK-AAFC-AC000375
RECORD_TITLE: 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 40; 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 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$FOCUSED_ION: BASE_PEAK 137.0602
MS$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$SPLASH: splash10-000i-2920000000-e6eb04c85faf0f241d83
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0548 C6H7+ 7.13
  93.1641 C6H21+ 3.22
  95.05 C6H7O1+ 8.98
  97.0654 C6H9O1+ 6.2
  105.0704 C8H9+ 4.87
  119.0866 C9H11+ 8.9
  121.0647 C8H9O1+ -0.81
  125.0601 C7H9O2+ 3.13
  131.0852 C10H11+ -2.59
  137.0602 C8H9O2+ 3.59
  142.0784 C11H10+ 4.83
  143.0861 C11H11+ 3.91
  145.0659 C10H9O1+ 7.6
  145.1007 C11H13+ -3.39
  157.101 C12H13+ -1.22
  158.073 C11H10O1+ 2.38
  159.0807 C11H11O1+ 1.57
  159.1168 C12H15+ -0.28
  161.0592 C10H9O2+ -3.15
  161.0961 C11H13O1+ -0.01
  172.088 C12H12O1+ -1.6
  173.0968 C12H13O1+ 4.03
  175.0757 C11H11O2+ 1.94
  177.0918 C11H13O2+ 4.45
  185.0969 C13H13O1+ 4.31
  187.1125 C13H15O1+ 3.99
  189.0921 C12H13O2+ 5.75
  197.0971 C14H13O1+ 5.06
  201.0912 C13H13O2+ 0.93
  203.1078 C13H15O2+ 5.59
  213.0904 C14H13O2+ -2.87
  215.1081 C14H15O2+ 6.68
  231.1024 C14H15O3+ 3.57
  249.1133 C14H17O4+ 4.67
  261.1141 C15H17O4+ 7.52
  274.0249 C17H6O4+ -4.2
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51.5368 1953.557861328125 44
  54.5266 1630.952392578125 36
  67.055 2684.676513671875 61
  69.0343 11929.8701171875 276
  69.0708 2634.29638671875 60
  71.6809 2214.805908203125 50
  76.5345 2453.17431640625 56
  79.0542 4768.919921875 109
  81.0707 4075.602294921875 93
  83.0505 3079.91259765625 70
  91.0554 3254.192626953125 74
  91.4523 2101.2890625 47
  93.1638 2112.898193359375 48
  95.0491 4479.9482421875 103
  97.0648 3528.90576171875 81
  97.5708 2103.260498046875 47
  105.0699 8423.9931640625 195
  109.0659 8595.7822265625 199
  110.5316 2508.37109375 57
  119.0855 2440.49267578125 55
  119.7227 2311.090576171875 52
  121.0648 5489.548828125 126
  125.0597 11217.3720703125 260
  131.0855 5318.24853515625 122
  137.0597 42977.08984375 999
  141.0716 2217.922119140625 50
  142.0777 2923.567626953125 67
  143.0855 3876.82861328125 89
  145.0648 2899.21435546875 66
  145.1012 4332.8681640625 99
  157.1012 3482.78564453125 80
  158.0726 4304.53857421875 99
  159.0804 2844.92724609375 65
  159.1168 4317.23974609375 99
  161.0597 2897.347412109375 66
  161.0961 3522.383544921875 80
  172.0883 2564.219970703125 58
  173.0961 12223.4501953125 283
  175.0754 16141.1005859375 374
  177.091 3703.11572265625 85
  185.0961 8206.6787109375 189
  187.1118 4703.2060546875 108
  189.091 14667.9599609375 340
  197.0961 4021.888671875 92
  201.091 4859.32275390625 112
  203.1067 9080.8671875 210
  213.091 10584.6748046875 245
  215.1067 5188.34619140625 119
  219.1041 2607.352783203125 59
  231.1016 9854.9130859375 228
  249.1121 3488.50634765625 80
  261.1121 5500.63427734375 126
  274.026 2142.937744140625 48
//