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MassBank Record: MSBNK-AAFC-AC000751

Fusaperazine E; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-AAFC-AC000751
RECORD_TITLE: Fusaperazine E; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$SPLASH: splash10-014i-1920000000-f931f2e85435448125e9
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0705 C5H9+ 8.86
  90.0376 C3H8N1S1+ 4.42
  97.0764 C5H9N2+ 3.83
  107.0493 C7H7O1+ 1.44
  111.0554 C5H7N2O1+ 1.03
  112.0632 C5H8N2O1+ 0.79
  113.0711 C5H9N2O1+ 1.43
  119.0491 C8H7O1+ -0.39
  120.0807 C8H10N1+ -0.7
  125.0709 C6H9N2O1+ -0.3
  131.049 C9H7O1+ -1.11
  132.0564 C9H8O1+ -4.33
  133.0521 C8H7N1O1+ -0.87
  138.0131 C7H6O1S1+ -2.1
  141.0658 C6H9N2O2+ -0.34
  144.035 C5H8N2O1S1+ -1.26
  145.0646 C10H9O1+ -1.36
  146.0598 C9H8N1O1+ -1.66
  147.0438 C9H7O2+ -1.74
  147.0676 C9H9N1O1+ -1.82
  148.0754 C9H10N1O1+ -1.99
  149.0833 C9H11N1O1+ -1.48
  153.0365 C8H9O1S1+ -2.4
  159.0578 C6H11N2O1S1+ -5.41
  160.0754 C10H10N1O1+ -1.84
  176.0703 C10H10N1O2+ -1.73
  186.0548 C11H8N1O2+ -0.82
  188.0703 C11H10N1O2+ -1.62
  189.0782 C11H11N1O2+ -1.22
  189.1019 C11H13N2O1+ -1.81
  200.0938 C12H12N2O1+ -3.08
  201.0781 C12H11N1O2+ -1.64
  201.1019 C12H13N2O1+ -1.7
  202.0731 C11H10N2O2+ -2.84
  203.0812 C11H11N2O2+ -1.48
  217.0967 C12H13N2O2+ -2.08
  218.1045 C12H14N2O2+ -2.19
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  61.0113 640400.75 54
  69.0699 7787140.0 670
  90.0372 1688091.125 144
  97.076 558286.4375 47
  107.0491 10764141.0 926
  111.0553 2010199.25 172
  112.0631 3685142.0 316
  113.0709 1484466.25 126
  119.0491 1187625.875 101
  120.0808 454092.21875 38
  125.0709 3438474.75 295
  131.0491 1677454.125 143
  132.057 436921.5625 36
  133.0522 930409.5625 79
  138.0134 405634.71875 33
  141.0658 416830.65625 34
  144.0352 591340.625 49
  145.0648 437406.03125 36
  146.06 1217827.25 103
  147.0441 1371503.375 117
  147.0679 1962747.625 168
  148.0757 7302494.0 628
  149.0835 431475.1875 36
  153.0369 8258923.0 711
  159.0587 1384511.75 118
  160.0757 5808238.5 499
  176.0706 3408728.25 292
  186.055 489134.59375 41
  188.0706 1867536.75 160
  189.0784 738561.875 62
  189.1022 2428243.25 208
  200.0944 430422.71875 36
  201.0784 407311.90625 34
  201.1022 754095.0 64
  202.0737 499399.03125 42
  203.0815 1741752.125 149
  217.0972 11599293.0 999
  218.105 4531188.5 389
//

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