MassBank Record: RP020703



 3-oxo-C4-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP020703
RECORD_TITLE: 3-oxo-C4-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 207

CH$NAME: 3-oxo-C4-homoserine lactone CH$NAME: Butanamide, 3-oxo-N-(tetrahydro-2-oxo-3-furanyl)- CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)butanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C8H11NO4 CH$EXACT_MASS: 185.06881 CH$SMILES: CC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C8H11NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h6H,2-4H2,1H3,(H,9,11) CH$LINK: CAS 148433-27-6 CH$LINK: PUBCHEM CID:11513882 CH$LINK: INCHIKEY FIHPLICEAUNEFV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9688672
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.967 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 186.0757 MS$FOCUSED_ION: PRECURSOR_M/Z 186.0761 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00di-9000000000-7f1c525d7e7fd3cb8462 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 55.0388 50 15 57.0442 78 24 59.0487 46 14 68.0493 102 31 70.0287 62 19 74.0231 3192 999 74.0595 1242 388 84.0438 568 177 85.0281 626 195 102.0553 122 38 174.9911 46 14 //