MassBank Record: AC000373

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15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 20; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000373
RECORD_TITLE: 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 20; 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$EXACT_MASS: 338.13654000000002497472451068460941314697265625
CH$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: CAS 88337-96-6
CH$LINK: CHEMSPIDER 8557926
CH$LINK: INCHIKEY IDGRYIRJIFKTAN-HTJQZXIKSA-N
CH$LINK: PUBCHEM CID:10382483

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: SPRAY_CURRENT 3.5
AC$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$CHROMATOGRAPHY: NAPS_RTI 700
AC$CHROMATOGRAPHY: RETENTION_TIME 2.71
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 261.1142
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1433
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-01ws-0392000000-d4015ac523cfd41114d5
PK$ANNOTATION: 83.0498 C5H7O1+ 7.87
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  58.8245 1794.13232421875 32
  60.9568 2362.6171875 43
  77.343 2194.91796875 40
  83.0491 2217.87060546875 41
  86.8696 2055.587158203125 37
  88.5462 2013.68603515625 37
  91.7242 1947.873291015625 35
  95.0491 2546.00341796875 47
  97.0648 3090.00732421875 57
  112.5664 2187.35205078125 40
  125.0597 11649.78515625 219
  137.0597 49451.1796875 936
  148.3422 2247.748046875 41
  159.0804 2298.805419921875 42
  169.1012 2970.568603515625 55
  173.0961 2232.143310546875 41
  175.0754 3222.565185546875 60
  177.091 4652.0859375 87
  179.1795 2366.137939453125 43
  185.0961 3082.342529296875 57
  187.1118 4451.03076171875 83
  189.091 9123.6181640625 171
  197.0961 3216.791748046875 59
  199.1097 2844.646728515625 52
  201.091 3805.614501953125 71
  203.1067 16270.71484375 307
  213.091 12128.1494140625 228
  215.1067 17498.8125 330
  219.1016 3518.385498046875 65
  231.1016 34912.54296875 660
  232.6161 2637.043212890625 48
  233.1172 4530.15380859375 84
  243.1042 10508.25390625 198
  249.1121 17076.634765625 322
  251.1278 3381.0830078125 63
  253.1434 8750.533203125 164
  261.1121 52769.34375 999
  279.1227 27979.390625 529
  297.1333 24748.9453125 468
  314.136 2345.947998046875 43
  321.1333 46421.23828125 878
  339.1438 14817.8857421875 279
//