ACCESSION: MSBNK-AAFC-AC000187
RECORD_TITLE: Macrosporin; LC-ESI-ITFT; MS2; CE: 35; 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 isolated standard

CH$NAME: Macrosporin
CH$NAME: 1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.06846
CH$SMILES: CC1=C(C=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O
CH$IUPAC: InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)17)16(20)14-11(15(9)19)4-8(21-2)5-13(14)18/h3-6,17-18H,1-2H3
CH$LINK: INCHIKEY FKTPLNFTYJEAAB-UHFFFAOYSA-N
CH$LINK: CAS 22225-67-8
CH$LINK: PUBCHEM CID:159926
CH$LINK: CHEMSPIDER 140602
CH$LINK: KNAPSACK C00034046
CH$LINK: COMPTOX DTXSID50176769

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 35(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$CHROMATOGRAPHY: RETENTION_TIME 3.79
AC$CHROMATOGRAPHY: NAPS_RTI 1300
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 285.0745
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0752
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$SPLASH: splash10-000i-0090000000-0af6563a806460fa076f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  253.0485 C15H9O4+ -4.06
  257.0796 C15H13O4+ -4.79
  285.0745 C16H13O5+ -4.36
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  253.0495 193021.4375 31
  257.0808 235359.265625 38
  285.0757 5884414.5 999
//