MassBank Record: AC000749



 Fusaperazine E; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)