ACCESSION: MSBNK-AAFC-AC000810
RECORD_TITLE: Roquefortine D; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 130.0653
MS$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$SPLASH: splash10-01x1-0900000000-d4669a086579a8c142de
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0454 C4H5N2+ 8.34
  82.0533 C4H6N2+ 9.14
  83.061 C4H7N2+ 7.51
  95.061 C5H7N2+ 6.56
  108.056 C5H6N3+ 3.52
  110.0717 C5H8N3+ 3.89
  122.0715 C6H8N3+ 1.87
  130.0653 C9H8N1+ 1.29
  132.0809 C9H10N1+ 0.88
  134.0715 C7H8N3+ 1.7
  136.0507 C6H6N3O1+ 1.25
  142.0653 C10H8N1+ 1.18
  144.0809 C10H10N1+ 0.81
  150.0663 C7H8N3O1+ 0.79
  156.081 C11H10N1+ 1.38
  159.0918 C10H11N2+ 0.75
  165.0773 C7H9N4O1+ 1.34
  166.0613 C7H8N3O2+ 1.25
  167.0929 C7H11N4O1+ 1.02
  168.0809 C12H10N1+ 0.69
  169.0759 C11H9N2+ -0.76
  169.0889 C12H11N1+ 1.72
  170.0601 C11H8N1O1+ 0.34
  171.0918 C11H11N2+ 0.7
  178.0612 C8H8N3O2+ 0.61
  182.0966 C13H12N1+ 0.9
  183.1046 C13H13N1+ 1.85
  193.0721 C8H9N4O2+ 0.58
  195.0879 C8H11N4O2+ 1.33
  196.1122 C14H14N1+ 0.57
  198.1279 C14H16N1+ 0.81
  224.1183 C14H14N3+ 0.32
  234.1027 C15H12N3+ 0.53
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  69.0707 401846.84375 193
  81.0447 98732.078125 46
  82.0525 179170.09375 85
  83.0604 160119.921875 76
  95.0604 132639.703125 63
  108.0556 121343.2421875 57
  110.0713 1569006.125 758
  122.0713 1084288.75 523
  130.0651 2065939.125 999
  132.0808 125398.109375 59
  134.0713 70017.734375 32
  136.0505 73858.25 34
  142.0651 141698.796875 67
  144.0808 74323.203125 34
  150.0662 326553.90625 157
  156.0808 167360.765625 80
  159.0917 395615.59375 190
  165.0771 106175.2890625 50
  166.0611 78128.1796875 36
  167.0927 530488.875 255
  168.0808 121522.6640625 57
  169.076 94460.0390625 44
  169.0886 102761.7421875 48
  170.06 307833.875 148
  171.0917 68348.140625 32
  178.0611 191909.65625 91
  182.0964 83856.15625 39
  183.1043 210224.140625 100
  193.072 67994.203125 31
  195.0876 479514.59375 231
  196.1121 66371.0703125 31
  198.1277 728044.0625 351
  224.1182 213324.140625 102
  234.1026 67674.7421875 31
//