MassBank Record: AC000866

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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)

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$EXACT_MASS: 351.19468000000000529325916431844234466552734375
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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$SPLASH: splash10-001i-1900000000-c874b36632e1481400b2
PK$ANNOTATION: 70.0658 C4H8N1+ 9.53
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
//