ACCESSION: MSBNK-AAFC-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
//