ACCESSION: MSBNK-AAFC-AC000811
RECORD_TITLE: Roquefortine H; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 173.021
MS$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$SPLASH: splash10-05fs-0690100000-c84e9354dc79d5d31fe7
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  173.021 C8H3N3O2+ -5.56
  205.0472 C9H7N3O3+ -4.76
  213.103 C13H13N2O1+ 3.56
  249.0703 C20H9+ 1.65
  250.0751 C15H10N2O2+ 5.7
  428.2501 C28H32N2O2+ 9.93
  456.2439 C27H30N5O2+ 9.85
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  173.022 69160.1796875 516
  174.0243 25077.931640625 186
  205.0482 34732.3203125 258
  206.0504 14443.3818359375 107
  213.1022 12459.5595703125 92
  217.0459 5749.2705078125 42
  247.0578 5467.17236328125 39
  248.0648 32126.029296875 239
  249.0699 24137.552734375 179
  250.0737 4814.2607421875 35
  428.2458 5572.86865234375 40
  456.2394 17008.9609375 126
//