MassBank Record: AC000809

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Roquefortine D; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$EXACT_MASS: 391.200820000000021536834537982940673828125
CH$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: CHEMSPIDER 151551
CH$LINK: COMPTOX DTXSID40894026
CH$LINK: INCHIKEY IQVNREJWRXOHEO-UHFFFAOYSA-N
CH$LINK: KNAPSACK C00028944
CH$LINK: PUBCHEM CID:15386782

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 638
AC$CHROMATOGRAPHY: RETENTION_TIME 2.59
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0002-0901000000-76c1fb99f7d8e44789b1
PK$ANNOTATION: 83.061 C4H7N2+ 7.51
  156.0808 C11H10N1+ 0.1
  159.0917 C10H11N2+ 0.13
  296.1506 C16H18N5O1+ 0.06
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
//