MassBank Record: AC000853



 Pyrophen; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000853
RECORD_TITLE: Pyrophen; LC-ESI-ITFT; MS2; CE: 20; 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$NAME: Pyrophen CH$NAME: N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]acetamide CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C16H17NO4 CH$EXACT_MASS: 287.11575 CH$SMILES: CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC CH$IUPAC: InChI=1S/C16H17NO4/c1-11(18)17-14(8-12-6-4-3-5-7-12)15-9-13(20-2)10-16(19)21-15/h3-7,9-10,14H,8H2,1-2H3,(H,17,18)/t14-/m0/s1 CH$LINK: INCHIKEY VFMQMACUYWGDOJ-AWEZNQCLSA-N CH$LINK: CAS 131190-56-2 CH$LINK: PUBCHEM CID:131349 CH$LINK: CHEMSPIDER 116112 CH$LINK: KNAPSACK C00046868 CH$LINK: COMPTOX DTXSID50156940
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 2.94 AC$CHROMATOGRAPHY: NAPS_RTI 805 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 246.1123 MS$FOCUSED_ION: PRECURSOR_M/Z 288.1225 MS$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: splash10-0002-0390000000-477e3cf232c87873ea7a PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0547 C7H7+ 5.1 125.0234 C6H5O3+ 0.69 155.0577 C7H9N1O3+ 0.08 185.096 C13H13O1+ -0.55 229.0858 C14H13O3+ -0.53 246.1123 C14H16N1O3+ -0.69 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 91.0542 1512596.0 99 125.0233 4255122.0 281 155.0577 622727.375 40 185.0961 1005102.1875 65 229.0859 1137249.875 74 246.1125 15078275.0 999 //

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