ACCESSION: MSBNK-AAFC-AC000372
RECORD_TITLE: 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 321.1347
MS$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$SPLASH: splash10-01w0-0394000000-c97fa5101c3a7007a241
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  125.0601 C7H9O2+ 3.13
  137.0604 C8H9O2+ 5.05
  175.075 C11H11O2+ -2.06
  185.0969 C13H13O1+ 4.31
  187.1125 C13H15O1+ 3.99
  189.0921 C12H13O2+ 5.75
  201.0912 C13H13O2+ 0.93
  203.1078 C13H15O2+ 5.59
  213.0904 C14H13O2+ -2.87
  215.1081 C14H15O2+ 6.68
  219.101 C13H15O3+ -2.62
  231.1026 C14H15O3+ 4.44
  233.1183 C14H17O3+ 4.61
  249.1133 C14H17O4+ 4.67
  251.1282 C14H19O4+ 1.64
  253.1447 C14H21O4+ 4.98
  261.1141 C15H17O4+ 7.52
  279.1253 C15H19O5+ 9.32
  297.1327 C15H21O6+ -1.88
  321.1347 C17H21O6+ 4.48
  339.146 C17H23O7+ 6.42
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  58.0676 2075.095703125 32
  87.6372 2023.3828125 31
  94.3012 2254.90576171875 35
  125.0597 4846.388671875 77
  137.0597 59820.80078125 967
  137.4019 2134.357177734375 33
  175.0754 3223.030029296875 51
  179.0732 2703.6435546875 42
  185.0961 2209.232177734375 34
  187.1118 2472.66552734375 39
  189.091 3202.568115234375 50
  201.091 2339.15869140625 36
  203.1067 10273.669921875 165
  210.7726 2275.715576171875 35
  213.091 3983.196044921875 63
  215.1067 5252.3828125 84
  215.2338 2390.482421875 37
  219.1016 3278.682861328125 52
  231.1016 26761.896484375 432
  233.1172 3943.89306640625 62
  243.1042 4632.0888671875 73
  249.0872 2347.95166015625 37
  249.1121 14839.8291015625 239
  251.1278 4985.21337890625 79
  253.1434 13859.2958984375 223
  261.1121 57302.45703125 926
  279.1227 22458.611328125 362
  297.1333 20108.021484375 324
  308.4702 2575.4892578125 40
  321.1333 61762.7109375 999
  339.1438 38158.203125 616
//