MassBank Record: AC000277



 viridicatin; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000277
RECORD_TITLE: viridicatin; LC-ESI-ITFT; MS2; CE=50; 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
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
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.41 AC$CHROMATOGRAPHY: NAPS_RTI 964 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 238.0859 MS$FOCUSED_ION: PRECURSOR_M/Z 238.0857 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-000l-0980000000-f13a2b7802fc0e0c98d7 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 105.0339 C7H5O1+ 3.87 132.0444 C8H6N1O1+ 0.08 165.0697 C13H9+ -1.14 182.0962 C13H12N1+ -1.3 192.0805 C14H10N1+ -1.48 220.0755 C15H10N1O1+ -0.88 238.0859 C15H12N1O2+ -1.5 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 105.0335 34453796.0 77 132.0444 124516120.0 284 165.0699 82192128.0 187 182.0964 19146848.0 42 192.0808 291952480.0 668 220.0757 57531596.0 130 238.0863 436249312.0 999 //