ACCESSION: MSBNK-AAFC-AC000808
RECORD_TITLE: Roquefortine D; 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$NAME: Roquefortine D
CH$NAME: (3S,5aS,10bR,11aS)-3-(1H-Imidazol-5-ylmethyl)-10b-(2-methyl-3-buten-2-yl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₂H₂₅N₅O₂
CH$EXACT_MASS: 391.20082
CH$SMILES: CC(C)(C=C)C12CC3C(=O)NC(C(=O)N3C1NC4=CC=CC=C24)CC5=CN=CN5
CH$IUPAC: InChI=1S/C22H25N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-8,11-12,16-17,20,26H,1,9-10H2,2-3H3,(H,23,24)(H,25,28)
CH$LINK: INCHIKEY IQVNREJWRXOHEO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:15386782
CH$LINK: CHEMSPIDER 151551
CH$LINK: KNAPSACK C00028944
CH$LINK: COMPTOX DTXSID40894026

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$CHROMATOGRAPHY: RETENTION_TIME 2.59
AC$CHROMATOGRAPHY: NAPS_RTI 638
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 324.1455
MS$FOCUSED_ION: PRECURSOR_M/Z 392.2076
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$SPLASH: splash10-00dj-0809000000-3480d3e30af615502d97
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  110.0717 C5H8N3+ 3.89
  130.0653 C9H8N1+ 1.29
  159.0917 C10H11N2+ 0.13
  166.0612 C7H8N3O2+ 0.65
  167.0929 C7H11N4O1+ 1.02
  195.0877 C8H11N4O2+ 0.31
  198.1278 C14H16N1+ 0.3
  224.1183 C14H14N3+ 0.32
  296.1506 C16H18N5O1+ 0.06
  307.1189 C17H15N4O2+ -0.14
  324.1455 C17H18N5O2+ 0.02
  336.1454 C18H18N5O2+ -0.27
  392.2084 C22H26N5O2+ 0.76
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0707 196261.671875 45
  110.0713 304115.71875 70
  130.0651 352333.875 82
  159.0917 300662.78125 69
  166.0611 171823.125 39
  167.0927 283098.8125 65
  195.0876 2397961.0 564
  198.1277 1263804.375 297
  224.1182 364904.34375 85
  296.1506 171539.46875 39
  307.1189 157790.21875 36
  324.1455 4237491.0 999
  336.1455 439710.1875 102
  392.2081 387808.59375 90
//