ACCESSION: MSBNK-AAFC-AC000381
RECORD_TITLE: 15-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$NAME: 15-Acetyldeoxynivalenol
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.71
AC$CHROMATOGRAPHY: NAPS_RTI 700
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 93.0705
MS$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$SPLASH: splash10-052o-5900000000-88c6fe68b147bc1637d6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0548 C6H7+ 7.13
  91.0546 C7H7+ 4.0
  93.0705 C7H9+ 6.58
  95.05 C6H7O1+ 8.98
  95.0861 C7H11+ 5.89
  97.0654 C6H9O1+ 6.2
  105.0704 C8H9+ 4.87
  109.0292 C6H5O2+ 7.3
  115.055 C9H7+ 6.64
  121.0647 C8H9O1+ -0.81
  123.0446 C7H7O2+ 4.42
  125.0601 C7H9O2+ 3.13
  128.0621 C10H8+ 0.3
  129.0701 C10H9+ 1.64
  131.0852 C10H11+ -2.59
  133.0648 C9H9O1+ 0.02
  137.0601 C8H9O2+ 2.86
  141.0701 C11H9+ 1.5
  142.078 C11H10+ 2.01
  143.0861 C11H11+ 3.91
  145.0659 C10H9O1+ 7.6
  145.1007 C11H13+ -3.39
  157.0655 C11H9O1+ 4.47
  157.1015 C12H13+ 1.96
  159.0807 C11H11O1+ 1.57
  161.0592 C10H9O2+ -3.15
  165.0543 C9H9O3+ -1.93
  169.1018 C13H13+ 3.6
  170.0717 C12H10O1+ -5.43
  175.075 C11H11O2+ -2.06
  185.0965 C13H13O1+ 2.15
  197.0971 C14H13O1+ 5.06
  215.1081 C14H15O2+ 6.68
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  69.0343 3031.837890625 93
  74.4645 2084.77685546875 63
  79.0542 22155.16015625 687
  81.0707 14491.720703125 449
  91.0542 15701.16015625 487
  93.0699 32160.029296875 999
  95.0491 10303.5634765625 319
  95.0855 3271.549072265625 100
  97.0648 4124.56640625 127
  105.0699 5428.61767578125 167
  109.0284 9458.6328125 293
  109.0659 13399.185546875 415
  115.0542 2558.968505859375 78
  121.0648 2823.190185546875 86
  123.0441 3228.167236328125 99
  124.7886 2040.7838134765625 62
  125.0597 2382.1337890625 73
  128.0621 2219.87646484375 68
  129.0699 10569.0595703125 327
  131.0855 4018.48046875 123
  133.0648 2250.9228515625 68
  137.0597 19163.203125 594
  141.0699 4396.56201171875 135
  142.0777 19968.2265625 619
  143.0855 2811.569580078125 86
  145.0648 2678.0263671875 82
  145.1012 2971.42724609375 91
  151.644 2174.546875 66
  157.0648 2792.16455078125 85
  157.1012 24964.578125 775
  159.0804 4063.87841796875 125
  161.0597 4885.58203125 150
  165.0546 2233.986572265625 68
  169.1012 2591.24560546875 79
  170.0726 4996.1416015625 154
  175.0754 2774.215087890625 85
  185.0961 15704.623046875 487
  197.0961 3504.0498046875 107
  215.1067 5323.15576171875 164
//