ACCESSION: MSBNK-AAFC-AC000930
RECORD_TITLE: Roquefortine M; 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 bissettii

CH$NAME: Roquefortine M
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₂H₂₃N₅O₄
CH$EXACT_MASS: 421.17499
CH$SMILES: CC(C=C)(C1(C(N(O)C2=CC=CC=C12)=O)CC3C(N/C(C(N3)=O)=C/C4=CN=CN4)=O)C
CH$IUPAC: InChI=1S/C22H23N5O4/c1-4-21(2,3)22(14-7-5-6-8-17(14)27(31)20(22)30)10-16-19(29)25-15(18(28)26-16)9-13-11-23-12-24-13/h4-9,11-12,16,31H,1,10H2,2-3H3,(H,23,24)(H,25,29)(H,26,28)/b15-9+
CH$LINK: INCHIKEY GIYROBMIPLLHQE-OQLLNIDSSA-N
CH$LINK: PUBCHEM CID:137628390

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$CHROMATOGRAPHY: RETENTION_TIME 2.5
AC$CHROMATOGRAPHY: NAPS_RTI 595
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 192.0643
MS$FOCUSED_ION: PRECURSOR_M/Z 422.1817
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$SPLASH: splash10-052f-0900000000-ce4a48f4ff38a951e4a7
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  82.053 C4H6N2+ 5.48
  107.0482 C5H5N3+ 3.79
  108.0559 C5H6N3+ 2.59
  109.0639 C5H7N3+ 4.16
  137.0587 C6H7N3O1+ 2.51
  163.0614 C7H7N4O1+ -0.16
  164.0697 C7H8N4O1+ 2.73
  192.0643 C8H8N4O2+ 0.72
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  82.0525 25914.658203125 49
  107.0478 41039.9609375 79
  108.0556 38598.23828125 74
  109.0634 309528.21875 604
  137.0584 36139.39453125 69
  163.0614 17653.66015625 33
  164.0693 41237.09375 79
  192.0642 511558.625 999
//