MassBank Record: AC000850



 Viridicatol; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000850
RECORD_TITLE: Viridicatol; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium sp.

CH$NAME: Viridicatol CH$NAME: 3-hydroxy-4-(3-hydroxyphenyl)-1H-quinolin-2-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C15H11NO3 CH$EXACT_MASS: 253.07389 CH$SMILES: C1=CC=C2C(=C1)C(=C(C(=O)N2)O)C3=CC(=CC=C3)O CH$IUPAC: InChI=1S/C15H11NO3/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)16-15(19)14(13)18/h1-8,17-18H,(H,16,19) CH$LINK: INCHIKEY QIJIOTTYIGBOQA-UHFFFAOYSA-N CH$LINK: CAS 14484-44-7 CH$LINK: PUBCHEM CID:115033 CH$LINK: CHEMSPIDER 102955 CH$LINK: COMPTOX DTXSID60893995
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$CHROMATOGRAPHY: RETENTION_TIME 2.98 AC$CHROMATOGRAPHY: NAPS_RTI 853 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 254.0811 MS$FOCUSED_ION: PRECURSOR_M/Z 254.0806 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$SPLASH: splash10-0udi-1190000000-f05ced685480ca7e63ac PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 132.0444 C8H6N1O1+ 0.08 208.0756 C14H10N1O1+ -0.45 236.0708 C15H10N1O2+ 0.83 254.0811 C15H12N1O3+ -0.26 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 84.9603 36264.8125 198 132.0444 25760.767578125 140 208.0757 28748.416015625 156 236.0706 19511.146484375 106 254.0812 182036.59375 999 //