MassBank Record: RP021112



 3-oxo-C12 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: RP021112
RECORD_TITLE: 3-oxo-C12 homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; 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 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: 297.1940 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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 5.292 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1864 MS$FOCUSED_ION: PRECURSOR_M/Z 296.1867 MS$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$SPLASH: splash10-0002-0490000000-378dc902fbe1f2b64897 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 57.035 448 8 70.0302 428 8 82.0302 196 3 95.0382 136 2 96.0456 94 1 112.0406 452 8 126.0206 972 18 142.0523 584 11 169.1608 7438 142 171.1402 17764 340 195.1392 114 2 222.1874 2022 38 223.1904 80 1 234.1873 684 13 248.1657 398 7 252.1973 136 2 278.1763 58 1 296.187 52154 999 //