MassBank Record: AC000759



 Fusaperazine A; 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: AC000759
RECORD_TITLE: Fusaperazine A; 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
COMMENT: CONFIDENCE Penicillium amphipolaria

CH$NAME: Fusaperazine A CH$NAME: (3S,6S)-3-[(4-hydroxyphenyl)methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C13H16N2O3S2 CH$EXACT_MASS: 312.06023 CH$SMILES: CS[C@H]1C(=O)N[C@@](C(=O)N1)(CC2=CC=C(C=C2)O)SC CH$IUPAC: InChI=1S/C13H16N2O3S2/c1-19-11-10(17)15-13(20-2,12(18)14-11)7-8-3-5-9(16)6-4-8/h3-6,11,16H,7H2,1-2H3,(H,14,18)(H,15,17)/t11-,13-/m0/s1 CH$LINK: INCHIKEY ALVTZOKFXMRGEB-AAEUAGOBSA-N CH$LINK: PUBCHEM CID:10267534 CH$LINK: CHEMSPIDER 8443013 CH$LINK: KNAPSACK C00015076 CH$LINK: COMPTOX DTXSID60894003
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$CHROMATOGRAPHY: RETENTION_TIME 3.82 AC$CHROMATOGRAPHY: NAPS_RTI 1317 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 227.0812 MS$FOCUSED_ION: PRECURSOR_M/Z 313.067 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$SPLASH: splash10-0fvj-0192000000-f9426a361c163e2113a6 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 172.0753 C11H10N1O1+ -2.29 199.0863 C12H11N2O1+ -1.46 217.0974 C12H13N2O2+ 1.14 227.0812 C13H11N2O2+ -1.32 245.0919 C13H13N2O3+ -0.66 252.0889 C13H18N1S2+ 5.43 257.0552 C11H15N1O2S2+ 5.16 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 172.0757 20394.546875 54 199.0866 177342.390625 478 217.0972 14834.2744140625 39 227.0815 370050.0625 999 239.1178 28701.65234375 76 240.1012 14246.2392578125 37 244.0495 15472.580078125 40 245.0921 15609.53515625 41 252.0875 71762.625 192 257.0539 15143.1669921875 39 267.1124 260692.375 703 285.1229 40258.86328125 107 295.1073 152979.21875 412 303.1334 227199.40625 612 //

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