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
//
