MassBank Record: AC000865



 Tryprostatin B; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000865
RECORD_TITLE: Tryprostatin B; 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 amphipolaria

CH$NAME: Tryprostatin B CH$NAME: (3S,8aS)-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C21H25N3O2 CH$EXACT_MASS: 351.19468 CH$SMILES: CC(=CCC1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C CH$IUPAC: InChI=1S/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/t18-,19-/m0/s1 CH$LINK: INCHIKEY GLWYBXPXOSKQAW-OALUTQOASA-N CH$LINK: CAS 179936-52-8 CH$LINK: PUBCHEM CID:9863281 CH$LINK: KNAPSACK C00016146 CH$LINK: COMPTOX DTXSID40893998
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$CHROMATOGRAPHY: RETENTION_TIME 3.39 AC$CHROMATOGRAPHY: NAPS_RTI 1075 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 352.2014 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$SPLASH: splash10-001j-0900000000-965e357baee55d4531e1 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 70.0658 C4H8N1+ 9.53 107.0495 C7H7O1+ 3.31 130.0653 C9H8N1+ 1.29 156.0808 C11H10N1+ 0.1 170.0602 C11H8N1O1+ 0.93 171.0914 C11H11N2+ -1.64 183.1042 C13H13N1+ -0.34 198.1277 C14H16N1+ -0.2 199.0871 C12H11N2O1+ 2.56 284.1394 C16H18N3O2+ 0.17 296.1388 C17H18N3O2+ -1.86 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 69.0707 41050.7890625 186 70.0651 11328.6640625 50 107.0491 11681.8525390625 52 130.0651 219505.03125 999 156.0808 19543.5078125 88 170.06 16620.048828125 74 171.0917 11095.57421875 49 183.1043 9211.1708984375 40 198.1277 167835.953125 763 199.0866 17433.208984375 78 284.1394 14117.869140625 63 296.1394 16756.318359375 75 //

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