ACCESSION: MSBNK-AAFC-AC000062
RECORD_TITLE: Alternariol; LC-ESI-ITFT; MS2; CE: 40; 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$NAME: Alternariol
CH$NAME: 3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₄H₁₀O₅
CH$EXACT_MASS: 258.05281
CH$SMILES: CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)O)O
CH$IUPAC: InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
CH$LINK: INCHIKEY CEBXXEKPIIDJHL-UHFFFAOYSA-N
CH$LINK: CAS 641-38-3
CH$LINK: PUBCHEM CID:5359485
CH$LINK: CHEMSPIDER 4514301
CH$LINK: KNAPSACK C00023663
CH$LINK: COMPTOX DTXSID80214305

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 40(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$CHROMATOGRAPHY: RETENTION_TIME 3.17
AC$CHROMATOGRAPHY: NAPS_RTI 947
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 259.0588
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0595
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$SPLASH: splash10-0a4i-0090000000-d79e9f768061cfcf15dd
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  213.0535 C13H9O3+ -5.25
  241.0484 C14H9O4+ -4.68
  259.0588 C14H11O5+ -4.98
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  213.0546 754969.625 36
  241.0495 1058878.75 51
  259.0601 20211204.0 999
//