ACCESSION: MSBNK-AAFC-AC000809
RECORD_TITLE: Roquefortine D; 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$NAME: Roquefortine D
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.59
AC$CHROMATOGRAPHY: NAPS_RTI 638
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 195.0878
MS$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$SPLASH: splash10-0002-0901000000-76c1fb99f7d8e44789b1
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.061 C4H7N2+ 7.51
  110.0717 C5H8N3+ 3.89
  122.0716 C6H8N3+ 2.69
  130.0653 C9H8N1+ 1.29
  150.0663 C7H8N3O1+ 0.79
  156.0808 C11H10N1+ 0.1
  159.0917 C10H11N2+ 0.13
  165.0772 C7H9N4O1+ 0.74
  166.0613 C7H8N3O2+ 1.25
  167.0928 C7H11N4O1+ 0.42
  169.0761 C11H9N2+ 0.43
  170.0601 C11H8N1O1+ 0.34
  178.0612 C8H8N3O2+ 0.61
  183.1046 C13H13N1+ 1.85
  193.0722 C8H9N4O2+ 1.1
  195.0878 C8H11N4O2+ 0.82
  198.1278 C14H16N1+ 0.3
  224.1183 C14H14N3+ 0.32
  296.1506 C16H18N5O1+ 0.06
  307.1184 C17H15N4O2+ -1.77
  324.1456 C17H18N5O2+ 0.33
  336.1454 C18H18N5O2+ -0.27
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  69.0707 304110.34375 140
  83.0604 80029.4296875 36
  110.0713 759919.4375 351
  122.0713 331409.59375 152
  130.0651 1075400.5 497
  150.0662 263890.9375 121
  156.0808 126924.8515625 57
  159.0917 489492.125 226
  165.0771 111163.171875 50
  166.0611 206567.546875 94
  167.0927 718462.6875 332
  169.076 82204.078125 37
  170.06 258603.078125 118
  178.0611 231222.46875 106
  183.1043 79332.390625 35
  193.072 123628.5 56
  195.0876 2155554.5 999
  198.1277 1243263.875 575
  224.1182 468006.25 216
  296.1506 79977.7578125 36
  307.1189 85860.421875 38
  324.1455 800422.8125 370
  336.1455 83177.921875 37
//