ACCESSION: MSBNK-AAFC-AC000749
RECORD_TITLE: Fusaperazine E; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$SPLASH: splash10-014j-1490000000-aa38075a33f44a1d857f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0705 C5H9+ 8.86
  107.0493 C7H7O1+ 1.44
  141.0656 C6H9N2O2+ -1.76
  148.0754 C9H10N1O1+ -1.99
  153.0365 C8H9O1S1+ -2.4
  159.0583 C6H11N2O1S1+ -2.26
  160.0754 C10H10N1O1+ -1.84
  176.0702 C10H10N1O2+ -2.29
  179.0523 C10H11O1S1+ -1.23
  187.0532 C7H11N2O2S1+ -1.98
  188.0702 C11H10N1O2+ -2.15
  217.0967 C12H13N2O2+ -2.08
  218.1045 C12H14N2O2+ -2.19
  234.058 C12H12N1O2S1+ -1.39
  245.0916 C13H13N2O3+ -1.89
  246.0994 C13H14N2O3+ -1.98
  265.1001 C13H17N2O2S1+ -1.61
  293.0947 C14H17N2O3S1+ -2.51
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  69.0699 10749653.0 366
  107.0491 4670707.0 158
  141.0658 2852527.25 96
  148.0757 1217409.125 40
  153.0369 11900180.0 406
  159.0587 3379835.0 114
  160.0757 2317769.25 78
  176.0706 1489654.25 49
  179.0525 1082324.75 36
  187.0536 4323256.0 146
  188.0706 4913668.0 167
  217.0972 22096720.0 755
  218.105 10430048.0 355
  234.0583 1528552.125 51
  245.0921 29217868.0 999
  246.0999 5704314.0 194
  265.1005 1764828.875 59
  293.0954 4646359.0 158
//