MassBank Record: AC000856

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Pyrophen; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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$EXACT_MASS: 287.11574999999999135980033315718173980712890625
CH$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: CAS 131190-56-2
CH$LINK: CHEMSPIDER 116112
CH$LINK: COMPTOX DTXSID50156940
CH$LINK: INCHIKEY VFMQMACUYWGDOJ-AWEZNQCLSA-N
CH$LINK: KNAPSACK C00046868
CH$LINK: PUBCHEM CID:131349

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 805
AC$CHROMATOGRAPHY: RETENTION_TIME 2.94
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0a6u-2900000000-dd96491107256b585649
PK$ANNOTATION: 91.0548 C7H7+ 6.19
  140.0342 C6H6N1O3+ -0.07
  153.0699 C12H9+ 0.08
  154.0499 C7H8N1O3+ 0.25
  170.0726 C12H10O1+ -0.14
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
//