ACCESSION: MSBNK-AAFC-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
//