ACCESSION: MSBNK-AAFC-AC000863
RECORD_TITLE: Tryprostatin B; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 198.1278
MS$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$SPLASH: splash10-000t-0891000000-ef9dd650904fd62319b4
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  130.0653 C9H8N1+ 1.29
  198.1278 C14H16N1+ 0.3
  268.1445 C16H18N3O1+ 0.22
  284.1394 C16H18N3O2+ 0.17
  296.1394 C17H18N3O2+ 0.16
  352.2024 C21H26N3O2+ 1.25
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  69.0707 27905.888671875 113
  130.0651 63128.85546875 258
  198.1277 243646.25 999
  268.1444 9723.7783203125 38
  284.1394 149018.03125 610
  296.1394 152539.796875 625
  352.202 49293.26171875 201
//