ACCESSION: MSBNK-AAFC-AC000814
RECORD_TITLE: Roquefortine L; LC-ESI-ITFT; MS2; CE: 10; 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$NAME: Roquefortine L
CH$NAME: (3E,10bR,11aS)-3-(1H-Imidazol-5-ylmethylene)-10b-(2-methyl-3-buten-2-yl)-11,11a-dihydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,10bH)-dione 6-oxide
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₂H₂₁N₅O₃
CH$EXACT_MASS: 403.16443
CH$SMILES: CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1=[N+](C5=CC=CC=C25)[O-]
CH$IUPAC: InChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+
CH$LINK: INCHIKEY JKXUAFUJOVITSU-OQLLNIDSSA-N
CH$LINK: PUBCHEM CID:91820590
CH$LINK: CHEMSPIDER 58828713
CH$LINK: COMPTOX DTXSID00894027

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 10(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$FOCUSED_ION: BASE_PEAK 404.172
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1712
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$SPLASH: splash10-0udi-0126900000-438635581225853afd67
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  162.0302 C7H4N3O2+ 2.54
  191.0569 C8H7N4O2+ 2.95
  205.0723 C9H9N4O2+ 1.52
  214.1227 C14H16N1O1+ 0.23
  252.1033 C16H14N1O2+ 5.52
  319.1071 C19H15N2O3+ -1.92
  320.1135 C17H14N5O2+ -2.15
  334.0944 C17H12N5O3+ 2.86
  336.109 C17H14N5O3+ -0.29
  348.1091 C18H14N5O3+ 0.01
  386.1623 C22H20N5O2+ 2.99
  387.1705 C22H21N5O2+ 3.95
  404.172 C22H22N5O3+ 0.73
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  162.0298 19005.98828125 47
  191.0563 33179.0 83
  205.072 29406.69921875 73
  214.1226 40677.09765625 102
  252.1019 19000.984375 47
  319.1077 76909.84375 194
  320.1142 13694.7626953125 33
  334.0934 35798.4609375 89
  336.1091 96190.09375 243
  348.1091 13323.974609375 32
  386.1611 13435.59375 33
  387.169 21555.05078125 53
  404.1717 393862.46875 999
//