MassBank Record: AC000761



 Fusaperazine A; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000761
RECORD_TITLE: Fusaperazine A; 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
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.82 AC$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$SPLASH: splash10-0f6t-0960000000-bc0f6ac7991393dff037 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 156.068 C10H8N2+ -1.29 172.0753 C11H10N1O1+ -2.29 173.0831 C11H11N1O1+ -2.43 184.0629 C11H8N2O1+ -1.15 198.0913 C13H12N1O1+ -0.23 199.0863 C12H11N2O1+ -1.46 200.0703 C12H10N1O2+ -1.52 209.0701 C13H9N2O1+ -4.01 212.0575 C12H8N2O2+ -2.46 227.0812 C13H11N2O2+ -1.32 237.0657 C12H15N1S2+ 6.94 251.0813 C13H17N1S2+ 6.35 252.0889 C13H18N1S2+ 5.43 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 59.05 33522.65625 81 156.0682 38044.96875 92 172.0757 143491.765625 351 173.0835 14448.1748046875 34 184.0631 182502.15625 447 198.0913 31194.146484375 75 199.0866 407330.0625 999 200.0706 14638.8740234375 34 209.0709 17274.779296875 41 212.058 25858.150390625 62 212.1066 16343.58984375 39 213.1144 13222.3779296875 31 223.0859 14494.078125 34 224.0941 43227.4296875 105 227.0815 41845.93359375 101 237.0641 79747.296875 194 239.1175 34599.72265625 83 251.0797 14549.71875 34 252.0875 213105.875 522 267.1121 20663.947265625 49 //

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