ACCESSION: MSBNK-AAFC-AC000782
RECORD_TITLE: Hydroxy-roquefortine C; LC-ESI-ITFT; MS2; CE: 20; 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$NAME: Hydroxy-roquefortine C
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₂H₂₃N₅O₃
CH$EXACT_MASS: 405.18008
CH$SMILES: CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1N(C5=CC=CC=C25)O
CH$IUPAC: InChI=1S/C22H23N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17,20,30H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+
CH$LINK: INCHIKEY NNCYWYKIMLRIRQ-OQLLNIDSSA-N
CH$LINK: PUBCHEM CID:91820316
CH$LINK: COMPTOX DTXSID60894048

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 20(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$CHROMATOGRAPHY: RETENTION_TIME 2.66
AC$CHROMATOGRAPHY: NAPS_RTI 673
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 406.1878
MS$FOCUSED_ION: PRECURSOR_M/Z 406.1868
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$SPLASH: splash10-0a4r-0108900000-062ef6e78c30950578f2
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  184.112 C13H14N1+ -0.48
  193.0733 C10H11N1O3+ -0.21
  320.1161 C19H16N2O3+ 1.75
  321.0921 C21H11N3O1+ 7.6
  337.109 C21H13N4O1+ 1.83
  338.1249 C17H16N5O3+ 0.44
  388.1757 C22H22N5O2+ -2.82
  406.1878 C22H24N5O3+ 1.09
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  184.1121 3831.365966796875 34
  193.0733 10350.1650390625 93
  320.1155 12365.712890625 112
  321.0897 11043.888671875 100
  337.1084 4261.5556640625 37
  338.1248 58202.390625 531
  388.1768 12801.2099609375 116
  406.1874 109283.9140625 999
//