ACCESSION: MSBNK-AAFC-AC000748
RECORD_TITLE: Fusaperazine E; 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
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.91
AC$CHROMATOGRAPHY: NAPS_RTI 1370
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 245.0916
MS$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$SPLASH: splash10-0005-0290000000-b887a07e5c887bb7a90e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0705 C5H9+ 8.86
  107.0493 C7H7O1+ 1.44
  141.0656 C6H9N2O2+ -1.76
  153.0365 C8H9O1S1+ -2.4
  159.0583 C6H11N2O1S1+ -2.26
  187.0531 C7H11N2O2S1+ -2.51
  188.0703 C11H10N1O2+ -1.62
  217.0968 C12H13N2O2+ -1.62
  218.1046 C12H14N2O2+ -1.73
  245.0916 C13H13N2O3+ -1.89
  246.0994 C13H14N2O3+ -1.98
  265.1001 C13H17N2O2S1+ -1.61
  293.0948 C14H17N2O3S1+ -2.17
  361.1573 C19H25N2O3S1+ -2.06
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0699 7665223.5 160
  107.0491 3244063.75 67
  141.0658 2604525.25 54
  153.0369 11264118.0 237
  159.0587 1861917.375 38
  187.0536 4213563.5 88
  188.0706 3184394.25 66
  217.0972 5365088.5 112
  218.105 3398539.0 70
  245.0921 47324300.0 999
  246.0999 2808194.0 58
  265.1005 3176969.25 66
  293.0954 38953244.0 822
  361.158 2234213.0 46
//