MassBank Record: AC000866



 Tryprostatin B; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000866
RECORD_TITLE: Tryprostatin B; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.39 AC$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$SPLASH: splash10-001i-1900000000-c874b36632e1481400b2 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 70.0658 C4H8N1+ 9.53 107.0497 C7H7O1+ 5.18 130.0653 C9H8N1+ 1.29 144.0806 C10H10N1+ -1.28 155.0729 C11H9N1+ -0.37 156.081 C11H10N1+ 1.38 168.0809 C12H10N1+ 0.69 169.0885 C12H11N1+ -0.65 170.0597 C11H8N1O1+ -2.01 171.0914 C11H11N2+ -1.64 183.1042 C13H13N1+ -0.34 198.1278 C14H16N1+ 0.3 199.0868 C12H11N2O1+ 1.05 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 56.9656 9952.80078125 41 69.0707 45104.2578125 191 70.0651 16071.4482421875 67 84.9603 10650.791015625 44 107.0491 20004.203125 84 130.0651 233912.78125 999 144.0808 10649.73046875 44 155.073 9538.220703125 39 156.0808 21861.615234375 92 168.0808 15247.8916015625 64 169.0886 13876.373046875 58 170.06 15425.3095703125 64 171.0917 18171.541015625 76 183.1043 24419.74609375 103 198.1277 68670.515625 292 199.0866 9256.458984375 38 232.9897 9848.74609375 41 //

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