MassBank Record: AC000760



 Fusaperazine A; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000760
RECORD_TITLE: Fusaperazine A; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 199.0863 MS$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$SPLASH: splash10-002b-0690000000-9994f8c9baa22f005a12 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 172.0754 C11H10N1O1+ -1.71 184.0627 C11H8N2O1+ -2.24 199.0863 C12H11N2O1+ -1.46 227.0811 C13H11N2O2+ -1.76 252.0889 C13H18N1S2+ 5.43 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 59.0499 19580.259765625 38 172.0757 79687.46875 160 184.0631 30597.32421875 61 199.0866 493253.71875 999 213.114 16801.640625 33 227.0815 292710.21875 592 239.1177 61247.73046875 123 252.0875 202687.15625 409 267.1126 177282.625 358 295.1076 35290.36328125 70 303.1343 36588.5234375 73 //

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