MassBank Record: RP021101



 3-oxo-C12 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: RP021101
RECORD_TITLE: 3-oxo-C12 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 211

CH$NAME: 3-oxo-C12 homoserine lactone CH$NAME: PA Autoinducer CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C16H27NO4 CH$EXACT_MASS: 297.19401 CH$SMILES: CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19) CH$LINK: CAS 168982-69-2 CH$LINK: CHEBI 29639 CH$LINK: KEGG C11840 CH$LINK: PUBCHEM CID:127864 CH$LINK: INCHIKEY PHSRRHGYXQCRPU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 113405
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$CHROMATOGRAPHY: RETENTION_TIME 5.277 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.2009 MS$FOCUSED_ION: PRECURSOR_M/Z 298.2013 MS$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$SPLASH: splash10-0002-0590000000-2ab0c5372288586617ea PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 71.0852 316 1 84.044 1288 4 95.0853 356 1 98.0594 5122 16 102.0544 144796 465 104.0588 384 1 155.1428 1130 3 197.1532 77040 247 198.1568 8502 27 240.1955 7688 24 241.1985 826 2 252.1963 2880 9 253.2005 664 2 256.1905 5328 17 257.1958 756 2 270.2062 20490 65 280.1907 4142 13 281.1926 798 2 298.2009 310972 999 300.2073 5078 16 //