MassBank Record: RP020711



 3-oxo-C4-homoserine lactone; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP020711
RECORD_TITLE: 3-oxo-C4-homoserine lactone; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-
DATE: 2017.11.29
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: 185.0688 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 NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.954 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 184.0624 MS$FOCUSED_ION: PRECURSOR_M/Z 184.0615 MS$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$SPLASH: splash10-053r-5900000000-c626b6580efd8481961f PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 57.0346 322 98 59.0138 1852 566 83.0147 34 10 126.0202 162 49 142.0504 38 11 184.0621 3264 999 //