MassBank Record: AC000758



 Fusaperazine A; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000758
RECORD_TITLE: Fusaperazine A; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 303.1335 MS$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$SPLASH: splash10-0udj-0095000000-0372bebe49769d1a6227 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 199.086 C12H11N2O1+ -2.96 227.0811 C13H11N2O2+ -1.76 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 199.0866 22567.546875 32 227.0815 83385.21875 123 267.1125 58521.95703125 86 285.1229 32269.9296875 47 295.1074 160647.859375 238 303.1335 206516.65625 306 //

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