ACCESSION: MSBNK-AAFC-AC000374
RECORD_TITLE: 15-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$NAME: 15-Acetyldeoxynivalenol
CH$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$FOCUSED_ION: BASE_PEAK 137.0603
MS$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$SPLASH: splash10-01ri-1980000000-62009fbd46e5865d2a6a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.0498 C5H7O1+ 7.87
  95.05 C6H7O1+ 8.98
  97.0654 C6H9O1+ 6.2
  105.0704 C8H9+ 4.87
  107.0491 C7H7O1+ -0.43
  122.0563 C4H10O4+ -8.64
  125.0601 C7H9O2+ 3.13
  135.0449 C8H7O2+ 6.25
  137.0603 C8H9O2+ 4.32
  157.101 C12H13+ -1.22
  159.0807 C11H11O1+ 1.57
  159.1168 C12H15+ -0.28
  161.0961 C11H13O1+ -0.01
  171.0818 C12H11O1+ 7.89
  173.0968 C12H13O1+ 4.03
  175.075 C11H11O2+ -2.06
  177.0918 C11H13O2+ 4.45
  185.0969 C13H13O1+ 4.31
  187.1125 C13H15O1+ 3.99
  189.0897 C12H13O2+ -6.94
  197.0971 C14H13O1+ 5.06
  198.0665 C13H10O2+ -5.22
  201.0912 C13H13O2+ 0.93
  203.1076 C13H15O2+ 4.61
  213.0902 C14H13O2+ -3.81
  215.1081 C14H15O2+ 6.68
  219.101 C13H15O3+ -2.62
  223.0987 C12H15O4+ 9.93
  231.1023 C14H15O3+ 3.14
  233.1183 C14H17O3+ 4.61
  243.1006 C15H15O3+ -4.01
  249.1133 C14H17O4+ 4.67
  254.1294 C17H18O2+ -2.92
  261.1142 C15H17O4+ 7.9
  279.1249 C15H19O5+ 7.89
  297.1323 C15H21O6+ -3.23
  321.1346 C17H21O6+ 4.17
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  60.8837 1780.8756103515625 38
  62.6884 2159.9921875 47
  63.4058 1958.27490234375 42
  69.0343 10137.2548828125 224
  81.0707 3659.2373046875 80
  83.0491 2168.92236328125 47
  95.0491 2987.88818359375 65
  97.0648 3387.826904296875 74
  105.0699 3385.00830078125 74
  107.0491 3233.4912109375 70
  109.0659 4633.73681640625 102
  111.4477 2054.72021484375 44
  122.0574 2127.1962890625 46
  125.0597 10338.8935546875 229
  135.0441 2348.297607421875 51
  137.0597 44937.03515625 999
  143.8538 2190.9169921875 47
  157.1012 4234.92138671875 93
  159.0804 5484.55517578125 121
  159.1168 4301.24951171875 94
  161.0961 3011.3056640625 66
  171.0804 2814.7666015625 61
  173.0961 9052.044921875 200
  175.0754 10675.876953125 236
  177.091 3061.72265625 67
  185.0961 5595.99560546875 123
  187.1118 4198.7470703125 92
  189.091 11050.3291015625 244
  197.0961 4208.30078125 92
  198.0675 2362.56201171875 51
  201.091 5412.083984375 119
  203.1067 15157.287109375 336
  205.0881 3478.71337890625 76
  213.091 18574.1484375 412
  215.1067 9272.453125 205
  219.1016 3717.41015625 81
  223.0965 2419.776123046875 52
  231.1016 25031.775390625 556
  233.1172 3277.8125 71
  243.1016 8890.8408203125 196
  249.1121 5359.85693359375 118
  254.1301 2673.00341796875 58
  261.1121 25087.203125 557
  279.1227 12630.859375 280
  297.1333 3128.111083984375 68
  321.1333 5551.166015625 122
//