MassBank Record: RP020603



 C14-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP020603
RECORD_TITLE: C14-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; 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 206

CH$NAME: C14-homoserine lactone CH$NAME: N-(2-oxooxolan-3-yl)tetradecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H33NO3 CH$EXACT_MASS: 311.24604 CH$SMILES: CCCCCCCCCCCCCC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h16H,2-15H2,1H3,(H,19,20) CH$LINK: CAS 98206-80-5 CH$LINK: PUBCHEM CID:4534674 CH$LINK: INCHIKEY ZQAYHOXXVBVXPZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3729262
AC$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 40 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 6.385 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0751 MS$FOCUSED_ION: PRECURSOR_M/Z 312.2533 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: splash10-00di-9100000000-2f0e94c01f0cdd573bdd PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 56.0473 106 257 57.0695 124 300 65.0348 42 101 71.0851 412 999 74.0596 292 708 81.0692 130 315 84.0438 42 101 85.1013 98 237 90.0542 44 106 102.0544 64 155 123.1174 68 164 135.0063 88 213 266.0117 62 150 315.2416 36 87 //