MassBank Record: AC000851



 Viridicatol; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000851
RECORD_TITLE: Viridicatol; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 208.0757 MS$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$SPLASH: splash10-053r-3690000000-4b57a95fc66b0fb15793 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 120.0451 C7H6N1O1+ 5.91 121.0286 C7H5O2+ 1.62 132.0445 C8H6N1O1+ 0.83 153.0693 C12H9+ -3.84 180.081 C13H10N1+ 1.2 181.0648 C13H9O1+ 0.01 198.0919 C13H12N1O1+ 2.8 208.0757 C14H10N1O1+ 0.03 236.0702 C15H10N1O2+ -1.71 254.081 C15H12N1O3+ -0.65 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 84.9555 3085.99072265625 41 84.9603 52190.984375 723 120.0444 2872.15771484375 38 121.0284 12041.06640625 166 130.907 2456.901123046875 33 132.0444 44206.48828125 612 153.0699 2336.890380859375 31 180.0808 26200.85546875 362 181.0648 14873.9765625 205 198.0913 4165.8515625 56 205.9302 4384.05908203125 59 208.0757 72048.6015625 999 225.4737 2712.09716796875 36 236.0706 24939.484375 345 254.0812 39048.12109375 540 //