ACCESSION: MSBNK-AAFC-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
//