ACCESSION: MSBNK-AAFC-AC000276
RECORD_TITLE: Viridicatin; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, 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$NAME: Viridicatin
CH$NAME: 3-hydroxy-4-phenyl-1H-quinolin-2-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₅H₁₁NO₂
CH$EXACT_MASS: 237.07898
CH$SMILES: C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O
CH$IUPAC: InChI=1S/C15H11NO2/c17-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-15(14)18/h1-9,17H,(H,16,18)
CH$LINK: INCHIKEY QSRVMXWVVMILDI-UHFFFAOYSA-N
CH$LINK: CAS 129-24-8
CH$LINK: PUBCHEM CID:67206
CH$LINK: CHEMSPIDER 60543
CH$LINK: KNAPSACK C00026496
CH$LINK: COMPTOX DTXSID10156022

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$CHROMATOGRAPHY: RETENTION_TIME 3.39
AC$CHROMATOGRAPHY: NAPS_RTI 1066
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 238.086
MS$FOCUSED_ION: PRECURSOR_M/Z 238.0857
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$SPLASH: splash10-000i-0090000000-92283ca2751c0f37434a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  132.0444 C8H6N1O1+ 0.08
  192.0806 C14H10N1+ -0.96
  238.086 C15H12N1O2+ -1.08
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  132.0444 30448296.0 33
  192.0808 43744564.0 48
  238.0863 878856512.0 999
//