ACCESSION: MSBNK-AAFC-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
//