ACCESSION: MSBNK-AAFC-AC000289
RECORD_TITLE: Zearalenone; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Zearalenone
CH$NAME: F2 Toxin
CH$NAME: (2E,11S)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₈H₂₂O₅
CH$EXACT_MASS: 318.14672
CH$SMILES: C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O
CH$IUPAC: InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
CH$LINK: INCHIKEY MBMQEIFVQACCCH-QBODLPLBSA-N
CH$LINK: CAS 17924-92-4
CH$LINK: PUBCHEM CID:5281576
CH$LINK: CHEMSPIDER 4444897
CH$LINK: KNAPSACK C00003025
CH$LINK: COMPTOX DTXSID0021460

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(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$CHROMATOGRAPHY: RETENTION_TIME 3.65
AC$CHROMATOGRAPHY: NAPS_RTI 1218
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 283.1316
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1535
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$SPLASH: splash10-0fsi-2195000000-d0992ca88f71c25bb46c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0704 C5H9+ 7.41
  85.065 C5H9O1+ 2.37
  97.0648 C6H9O1+ 0.02
  125.0957 C8H13O1+ -3.21
  165.0176 C8H5O4+ -3.78
  185.0586 C12H9O2+ -5.99
  187.0745 C12H11O2+ -4.6
  189.0537 C11H9O3+ -4.86
  203.0694 C12H11O3+ -4.28
  205.0851 C12H13O3+ -4.01
  215.0693 C13H11O3+ -4.51
  217.085 C13H13O3+ -4.25
  229.0848 C14H13O3+ -4.9
  231.0641 C13H11O4+ -4.67
  241.0848 C15H13O3+ -4.65
  249.0746 C13H13O5+ -4.58
  255.1367 C17H19O2+ -4.97
  257.1526 C17H21O2+ -3.97
  265.1211 C18H17O2+ -4.59
  283.1316 C18H19O3+ -4.51
  301.1421 C18H21O4+ -4.45
  319.1526 C18H23O5+ -4.39
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  69.0699 779675.4375 99
  85.0648 1398823.5 179
  97.0648 2629319.25 337
  125.0961 377126.84375 47
  165.0182 443736.25 56
  185.0597 314530.71875 39
  187.0754 2022455.875 259
  189.0546 426660.25 53
  203.0703 751701.0 95
  205.0859 509302.1875 64
  215.0703 508144.03125 64
  217.0859 866113.125 110
  229.0859 464899.34375 58
  231.0652 2095468.875 268
  241.0859 313578.65625 39
  249.0757 557841.5 70
  255.138 769603.375 98
  257.1536 470170.84375 59
  265.1223 1254672.75 160
  267.0851 1239773.875 158
  283.1329 7766969.0 999
  301.1434 7211077.5 927
  319.154 4345566.0 558
//