ACCESSION: MSBNK-AAFC-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
//