MassBank Record: RP020201



 C6-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: RP020201
RECORD_TITLE: C6-homoserine lactone; LC-ESI-QTOF; MS2; CE: 10; 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 202

CH$NAME: C6-homoserine lactone CH$NAME: N-Hexanoyl-DL-homoserine lactone CH$NAME: N-(2-oxooxolan-3-yl)hexanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C10H17NO3 CH$EXACT_MASS: 199.12084 CH$SMILES: CCCCCC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12) CH$LINK: CAS 147852-83-3 CH$LINK: PUBCHEM CID:3462373 CH$LINK: INCHIKEY ZJFKKPDLNLCPNP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2704180
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.506 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 200.1277 MS$FOCUSED_ION: PRECURSOR_M/Z 200.1281 MS$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$SPLASH: splash10-0udj-8950000000-f43358736d2e035d438a PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 81.0692 312 1 85.0279 378 2 99.0801 184362 999 102.0547 156964 850 117.0919 194 1 172.1329 10728 58 182.1174 21028 113 183.1209 1866 10 200.1279 110676 599 //