ACCESSION: MSBNK-AAFC-AC000856
RECORD_TITLE: Pyrophen; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 155.0578
MS$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$SPLASH: splash10-0a6u-2900000000-dd96491107256b585649
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0548 C7H7+ 6.19
  110.0604 C6H8N1O1+ 3.25
  111.0445 C6H7O2+ 4.0
  112.0396 C5H6N1O2+ 2.68
  120.081 C8H10N1+ 1.8
  125.0235 C6H5O3+ 1.49
  126.0552 C6H8N1O2+ 1.97
  127.0392 C6H7O3+ 1.84
  131.0493 C9H7O1+ 1.18
  140.0342 C6H6N1O3+ -0.07
  141.0698 C11H9+ -0.62
  153.0699 C12H9+ 0.08
  154.0499 C7H8N1O3+ 0.25
  155.0578 C7H9N1O3+ 0.72
  168.0804 C12H10N1+ -2.28
  169.0646 C12H9O1+ -1.17
  170.0726 C12H10O1+ -0.14
  185.0963 C13H13O1+ 1.07
  200.1071 C13H14N1O1+ 0.51
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  69.0343 1188089.0 179
  91.0542 3117162.75 473
  110.06 257595.78125 38
  111.0441 339952.5625 50
  112.0393 251952.8125 37
  120.0808 515391.71875 77
  125.0233 5730856.0 870
  126.055 229288.5625 33
  127.039 627995.8125 94
  131.0491 275286.375 40
  140.0342 1233933.25 186
  141.0699 238834.03125 35
  153.0699 735552.625 110
  154.0499 328403.28125 48
  155.0577 6576178.0 999
  168.0808 302881.15625 45
  169.0648 213326.734375 31
  170.0726 819491.125 123
  185.0961 632909.0 95
  200.107 366821.96875 54
//