MassBank Record: RP020602



 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: RP020602
RECORD_TITLE: C14-homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; 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 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 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: splash10-0ukc-9560000000-8da78529ece03e31aef5 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 57.0695 116 359 67.0543 154 477 70.04 64 198 71.0849 282 874 74.0229 48 148 81.0694 112 347 82.0739 42 130 85.1005 122 378 102.0547 322 999 109.1008 66 204 121.0984 64 198 127.0721 40 124 140.0672 42 130 175.1457 62 192 203.1401 66 204 211.2068 114 353 212.2115 38 117 229.2421 40 124 260.1584 36 111 271.1327 44 136 273.1812 38 117 274.1867 46 142 294.2412 218 676 315.1911 36 111 //