ACCESSION: MSBNK-AAFC-AC000747
RECORD_TITLE: Fusaperazine E; LC-ESI-ITFT; MS2; CE: 10; 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
PUBLICATION: Visagie, C. M.; Renaud, J. B.; Burgess, K. M. N.; Malloch, D. W.; Clark, D.; Ketch, L.; Urb, M.; Louis-Seize, G.; Assabgui, R.; Sumarah, M. W.; et al. Fifteen New Species of Penicillium. Persoonia - Molecular Phylogeny and Evolution of Fungi 2016, 36 (1), 247–80. DOI:10.3767/003158516x691627
COMMENT: CONFIDENCE Penicillium amphipolaria

CH$NAME: Fusaperazine E
CH$NAME: (3Z)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₉H₂₄N₂O₃S
CH$EXACT_MASS: 360.15076
CH$SMILES: CC(=CCOC1=CC=C(C=C1)/C=C\2/C(=O)N(C(C(=O)N2C)SC)C)C
CH$IUPAC: InChI=1S/C19H24N2O3S/c1-13(2)10-11-24-15-8-6-14(7-9-15)12-16-17(22)21(4)19(25-5)18(23)20(16)3/h6-10,12,19H,11H2,1-5H3/b16-12-
CH$LINK: INCHIKEY QXYMNBLAEDQYLV-VBKFSLOCSA-N
CH$LINK: PUBCHEM CID:101520130
CH$LINK: COMPTOX DTXSID60894028

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 10(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$CHROMATOGRAPHY: RETENTION_TIME 3.91
AC$CHROMATOGRAPHY: NAPS_RTI 1370
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 293.0948
MS$FOCUSED_ION: PRECURSOR_M/Z 361.1575
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$SPLASH: splash10-0006-0091000000-bca7a77752593b1e65f2
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0705 C5H9+ 8.86
  153.0365 C8H9O1S1+ -2.4
  187.0532 C7H11N2O2S1+ -1.98
  245.0916 C13H13N2O3+ -1.89
  293.0948 C14H17N2O3S1+ -2.17
  313.154 C18H21N2O3+ -2.14
  361.1572 C19H25N2O3S1+ -2.34
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  69.0699 4023266.25 67
  153.0369 6754352.5 113
  187.0536 2217774.75 36
  245.0921 29398726.0 497
  293.0954 58941356.0 999
  313.1547 2330189.25 38
  361.158 16104609.0 272
//