MassBank Record: RP020702



 3-oxo-C4-homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP020702
RECORD_TITLE: 3-oxo-C4-homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$SPLASH: splash10-0fk9-9400000000-8736a38839b32418549e PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 74.0232 1990 248 74.0596 8014 999 84.0443 932 116 85.0277 3198 398 87.0317 56 6 98.0595 202 25 102.0549 5582 695 104.0588 58 7 128.0713 238 29 140.0705 220 27 149.0179 46 5 158.0813 154 19 168.0666 82 10 169.0012 78 9 192.0416 92 11 //