ACCESSION: MSBNK-AAFC-AC000750
RECORD_TITLE: Fusaperazine E; 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
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.91
AC$CHROMATOGRAPHY: NAPS_RTI 1370
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 217.0967
MS$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$SPLASH: splash10-014i-1890000000-d79fb5f028da1b0879a3
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0705 C5H9+ 8.86
  107.0493 C7H7O1+ 1.44
  112.0632 C5H8N2O1+ 0.79
  113.0711 C5H9N2O1+ 1.43
  125.0708 C6H9N2O1+ -1.1
  141.0657 C6H9N2O2+ -1.05
  148.0754 C9H10N1O1+ -1.99
  153.0365 C8H9O1S1+ -2.4
  159.0582 C6H11N2O1S1+ -2.89
  160.0754 C10H10N1O1+ -1.84
  176.0702 C10H10N1O2+ -2.29
  187.053 C7H11N2O2S1+ -3.05
  188.0703 C11H10N1O2+ -1.62
  189.1018 C11H13N2O1+ -2.34
  217.0967 C12H13N2O2+ -2.08
  218.1045 C12H14N2O2+ -2.19
  245.0916 C13H13N2O3+ -1.89
  246.0994 C13H14N2O3+ -1.98
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  69.0699 10997954.0 372
  107.0491 6761368.0 228
  112.0631 1614654.375 53
  113.0709 1435737.25 47
  125.0709 1055779.125 34
  141.0658 1638922.625 54
  148.0757 4017322.25 135
  153.0369 11067825.0 374
  159.0587 3328578.25 112
  160.0757 4440847.5 149
  176.0706 2408168.5 80
  187.0536 2087182.5 69
  188.0706 4808412.5 162
  189.1022 1245940.625 41
  217.0972 29449182.0 999
  218.105 12138892.0 411
  245.0921 6521043.0 220
  246.0999 3536604.25 119
//