ACCESSION: MSBNK-AAFC-AC000379
RECORD_TITLE: 15-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$NAME: 15-Acetyldeoxynivalenol
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.71
AC$CHROMATOGRAPHY: NAPS_RTI 700
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 93.0704
MS$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$SPLASH: splash10-02tl-5790000000-056b0f61f36978b0dd38
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0548 C6H7+ 7.13
  93.0704 C7H9+ 5.5
  95.0861 C7H11+ 5.89
  97.0654 C6H9O1+ 6.2
  121.0659 C8H9O1+ 9.1
  125.0601 C7H9O2+ 3.13
  137.0605 C8H9O2+ 5.78
  153.0549 C8H9O3+ 1.84
  157.101 C12H13+ -1.22
  159.0807 C11H11O1+ 1.57
  161.0592 C10H9O2+ -3.15
  173.0968 C12H13O1+ 4.03
  175.075 C11H11O2+ -2.06
  185.0966 C13H13O1+ 2.69
  187.1125 C13H15O1+ 3.99
  189.0921 C12H13O2+ 5.75
  197.0971 C14H13O1+ 5.06
  201.0912 C13H13O2+ 0.93
  215.1081 C14H15O2+ 6.68
  217.1214 C14H17O2+ -4.22
  231.1024 C14H15O3+ 3.57
  233.1183 C14H17O3+ 4.61
  243.1006 C15H15O3+ -4.01
  261.1139 C15H17O4+ 6.76
  279.1249 C15H19O5+ 7.89
  321.1346 C17H21O6+ 4.17
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  51.3733 1931.1182861328125 34
  51.7342 1802.609375 32
  79.0542 9994.966796875 183
  81.0707 2268.509033203125 40
  84.831 1864.1934814453125 33
  89.1794 1929.7945556640625 34
  91.0554 2593.00830078125 46
  93.0699 54185.9296875 999
  95.0855 2313.46337890625 41
  97.0648 4487.77197265625 81
  107.2743 2198.939208984375 39
  109.0659 8747.890625 160
  121.0648 2287.48291015625 41
  125.0597 4548.71875 82
  137.0597 26535.978515625 488
  153.0546 2584.75 46
  157.1012 9171.9921875 168
  159.0804 2439.35546875 44
  161.0597 4422.14794921875 80
  173.0961 3362.705810546875 61
  175.0754 3130.49609375 56
  185.0961 22930.412109375 422
  187.1118 11650.5546875 214
  189.091 2704.408935546875 48
  197.0961 8736.212890625 160
  201.091 4022.887451171875 73
  213.8833 2373.554443359375 42
  215.1067 47089.68359375 868
  217.1223 25847.421875 476
  231.1016 3352.15478515625 60
  233.1172 2210.134033203125 39
  243.1016 3498.282470703125 63
  261.1121 46143.8515625 850
  279.1227 4716.09716796875 86
  321.1333 9600.4736328125 176
//