ACCESSION: MSBNK-AAFC-AC000812
RECORD_TITLE: Roquefortine H; LC-ESI-ITFT; MS2; CE: 40; 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$NAME: Roquefortine H
CH$NAME: (3E,5aS,10bR,11aS)-5a-Methyl-10b-(2-methyl-3-buten-2-yl)-3-{[1-(2-methyl-4-oxo-2-pentanyl)-1H-imidazol-4-yl]methylene}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-di one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₈H₃₃N₅O₃
CH$EXACT_MASS: 487.25834
CH$SMILES: CC(=O)CC(C)(C)N1C=C(N=C1)/C=C\2/C(=O)N3[C@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2
CH$IUPAC: InChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12-/t22-,25+,28-/m1/s1
CH$LINK: INCHIKEY IOMOQUZQAXSJJI-MOLGQSPVSA-N
CH$LINK: PUBCHEM CID:102041046
CH$LINK: CHEMSPIDER 27024819

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 40(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$CHROMATOGRAPHY: RETENTION_TIME 3.45
AC$CHROMATOGRAPHY: NAPS_RTI 1105
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 173.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 488.2651
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$SPLASH: splash10-00di-0910000000-51e01077313011376843
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  173.0212 C8H3N3O2+ -4.4
  185.1073 C12H13N2+ -0.17
  205.0477 C9H7N3O3+ -2.32
  213.1026 C13H13N2O1+ 1.68
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  173.022 168092.171875 999
  174.0244 83374.2421875 495
  185.1073 16104.7666015625 94
  205.0482 20637.943359375 121
  206.0513 12909.4541015625 75
  213.1022 14247.193359375 83
  248.065 10932.958984375 64
//