MassBank Record: AC000855



 Pyrophen; 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: AC000855
RECORD_TITLE: Pyrophen; 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$NAME: Pyrophen CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 2.94 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 125.0235 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: splash10-056r-1910000000-760a142181c33cb0c077 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0548 C7H7+ 6.19 125.0235 C6H5O3+ 1.49 127.0392 C6H7O3+ 1.84 153.0699 C12H9+ 0.08 154.0499 C7H8N1O3+ 0.25 155.0577 C7H9N1O3+ 0.08 170.0727 C12H10O1+ 0.45 185.0961 C13H13O1+ -0.01 200.107 C13H14N1O1+ 0.01 229.0859 C14H13O3+ -0.1 246.1123 C14H16N1O3+ -0.69 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 69.0343 305831.34375 34 91.0542 2742561.0 314 125.0233 8682908.0 999 127.039 340983.21875 38 153.0699 365369.1875 41 154.0499 762722.25 86 155.0577 6158893.5 708 170.0726 526896.0625 59 185.0961 2725866.25 312 200.107 637077.0 72 229.0859 711515.875 80 246.1125 1104778.0 126 //

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