ACCESSION: MSBNK-AAFC-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
//