MassBank Record: AC000865

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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)

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$EXACT_MASS: 351.19468000000000529325916431844234466552734375
CH$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: CAS 179936-52-8
CH$LINK: COMPTOX DTXSID40893998
CH$LINK: INCHIKEY GLWYBXPXOSKQAW-OALUTQOASA-N
CH$LINK: KNAPSACK C00016146
CH$LINK: PUBCHEM CID:9863281

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$CHROMATOGRAPHY: NAPS_RTI 1075
AC$CHROMATOGRAPHY: RETENTION_TIME 3.39
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-001j-0900000000-965e357baee55d4531e1
PK$ANNOTATION: 70.0658 C4H8N1+ 9.53
  156.0808 C11H10N1+ 0.1
  198.1277 C14H16N1+ -0.2
  284.1394 C16H18N3O2+ 0.17
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
//