MassBank Record: RP021212



 3-oxo-C14 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: RP021212
RECORD_TITLE: 3-oxo-C14 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 212

CH$NAME: 3-oxo-C14 homoserine lactone CH$NAME: N-(3-Oxotetradecanoyl)-DL-homoserine lactone CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)tetradecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H31NO4 CH$EXACT_MASS: 325.2253 CH$SMILES: CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h16H,2-14H2,1H3,(H,19,21) CH$LINK: CAS 177158-19-9 CH$LINK: PUBCHEM CID:11688418 CH$LINK: INCHIKEY YQFJJDSGBAAUPW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9863145
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$CHROMATOGRAPHY: RETENTION_TIME 5.901 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 324.2173 MS$FOCUSED_ION: PRECURSOR_M/Z 324.218 MS$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$SPLASH: splash10-00dj-0509000000-ba7d07e91911d004ae3d PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 69.9938 56 1 72.0095 36 1 95.0385 30 1 96.0452 36 1 100.0411 94 3 113.0431 32 1 126.0203 248 8 142.0514 332 11 143.0551 42 1 181.1591 44 1 197.1923 3754 130 198.1138 34 1 198.1971 176 6 199.1713 11588 403 200.1754 578 20 223.1715 78 2 232.2054 42 1 241.1783 36 1 250.2187 1004 34 251.2228 138 4 262.2187 502 17 263.2224 66 2 276.1988 34 1 280.2289 44 1 282.2056 52 1 324.2178 28694 999 //