ACCESSION: MSBNK-AAFC-AC000065
RECORD_TITLE: Alternariol methyl ether; LC-ESI-ITFT; MS2; CE: 50; 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$NAME: Alternariol methyl ether
CH$NAME: Alternariol monomethyl ether, Djalonensone
CH$NAME: 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₅H₁₂O₅
CH$EXACT_MASS: 272.06846
CH$SMILES: CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)OC)O
CH$IUPAC: InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
CH$LINK: INCHIKEY LCSDQFNUYFTXMT-UHFFFAOYSA-N
CH$LINK: CAS 23452-05-3
CH$LINK: PUBCHEM CID:5360741
CH$LINK: CHEMSPIDER 4514573
CH$LINK: KNAPSACK C00023662
CH$LINK: COMPTOX DTXSID30178004

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 50(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$CHROMATOGRAPHY: RETENTION_TIME 3.64
AC$CHROMATOGRAPHY: NAPS_RTI 1212
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 273.0744
MS$FOCUSED_ION: PRECURSOR_M/Z 273.0752
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$SPLASH: splash10-00di-0190000000-c3da3c6cc40ef73c403c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  175.0745 C11H11O2+ -4.91
  185.0588 C12H9O2+ -4.91
  197.0588 C13H9O2+ -4.61
  199.0745 C13H11O2+ -4.32
  203.0695 C12H11O3+ -3.79
  212.0457 C13H8O3+ -5.15
  213.0536 C13H9O3+ -4.78
  214.0613 C13H10O3+ -5.34
  227.0692 C14H11O3+ -4.71
  230.0563 C13H10O4+ -4.58
  231.0641 C13H11O4+ -4.67
  240.0405 C14H8O4+ -5.01
  241.0483 C14H9O4+ -5.09
  255.0638 C15H11O4+ -5.41
  258.0512 C14H10O5+ -4.12
  273.0744 C15H13O5+ -4.91
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  175.0754 149768.46875 48
  185.0597 133451.109375 43
  197.0597 135582.1875 44
  199.0754 380598.1875 125
  203.0703 100844.171875 32
  212.0468 106585.0703125 34
  213.0546 193088.46875 63
  214.0624 165903.171875 54
  227.0703 388163.1875 128
  230.0574 369635.5625 121
  231.0652 110355.3515625 35
  240.0417 131199.0625 42
  241.0495 273364.3125 89
  255.0652 288948.84375 95
  258.0523 599521.5 198
  273.0757 3006519.0 999
//