MassBank Record: RP020911



 3-oxo-C8-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: RP020911
RECORD_TITLE: 3-oxo-C8-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 209

CH$NAME: 3-oxo-C8-homoserine lactone CH$NAME: N-(3X-Oxooctanoyl)-DL-homoserine lactone CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)octanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C12H19NO4 CH$EXACT_MASS: 241.1314 CH$SMILES: CCCCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15) CH$LINK: CAS 147795-39-9 CH$LINK: PUBCHEM CID:4476497 CH$LINK: INCHIKEY FXCMGCFNLNFLSH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3674677
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$CHROMATOGRAPHY: RETENTION_TIME 3.786 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 240.1247 MS$FOCUSED_ION: PRECURSOR_M/Z 240.1241 MS$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$SPLASH: splash10-0006-0190000000-4d449269c31484f03382 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 70.0301 90 1 100.0408 108 1 113.098 758 8 115.0772 9690 109 126.0204 928 10 142.0515 222 2 166.1245 778 8 178.1248 212 2 192.1026 130 1 196.1331 90 1 240.1248 88048 999 //