ACCESSION: MSBNK-AAFC-AC000854
RECORD_TITLE: Pyrophen; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$SPLASH: splash10-004j-1940000000-b1bd14eb30f6afd2739e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0548 C7H7+ 6.19
  125.0235 C6H5O3+ 1.49
  154.0499 C7H8N1O3+ 0.25
  155.0577 C7H9N1O3+ 0.08
  185.0961 C13H13O1+ -0.01
  200.1069 C13H14N1O1+ -0.49
  229.0859 C14H13O3+ -0.1
  246.1124 C14H16N1O3+ -0.28
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  91.0542 2280306.0 245
  125.0233 9241725.0 999
  154.0499 755515.1875 80
  155.0577 3291112.0 355
  185.0961 3239590.5 349
  200.107 427603.8125 45
  229.0859 1328961.75 142
  246.1125 6794924.5 734
//