MassBank Record: RP020801



 3-oxo-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: RP020801
RECORD_TITLE: 3-oxo-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 208

CH$NAME: 3-oxo-C6-homoserine lactone CH$NAME: Autoinducer 1 CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)hexanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C10H15NO4 CH$EXACT_MASS: 213.10011 CH$SMILES: CCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13) CH$LINK: CAS 81244-91-9 CH$LINK: CHEBI 29640 CH$LINK: KEGG C11839 CH$LINK: LIPIDMAPS LMFA08030003 CH$LINK: PUBCHEM CID:119133 CH$LINK: INCHIKEY YRYOXRMDHALAFL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 106440
AC$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 2.750 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 214.1072 MS$FOCUSED_ION: PRECURSOR_M/Z 214.1074 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: splash10-0w29-1940000000-a05fea5e76ed37d025d3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 71.0483 24766 145 74.023 1020 5 84.0441 704 4 98.0599 2690 15 102.0548 170192 999 104.0584 552 3 113.0595 19246 112 114.0626 1018 5 126.0547 298 1 156.1014 4872 28 157.1047 292 1 168.1021 4306 25 169.1049 444 2 172.0966 646 3 186.1121 23378 137 196.097 5288 31 197.1005 516 3 214.1073 103924 610 //