MassBank Record: RP020601



 C14-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: RP020601
RECORD_TITLE: C14-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 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 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 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: splash10-03di-0129000000-59d990072995067b2315 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 71.0854 54 9 74.0599 210 35 102.0553 290 48 107.0472 52 8 107.1638 46 7 125.997 40 6 134.1099 38 6 149.1535 56 9 161.0117 36 6 165.0535 60 10 172.1317 52 8 172.2412 42 7 179.0801 36 6 196.1531 40 6 204.0307 56 9 205.0464 40 6 209.1989 46 7 211.2042 612 102 217.1578 50 8 220.1143 42 7 240.0636 64 10 259.1687 64 10 271.0577 88 14 273.1108 54 9 277.1398 72 12 277.2124 48 8 279.1562 52 8 284.2574 112 18 294.2404 304 51 295.229 52 8 296.2691 88 14 301.2458 38 6 309.2057 56 9 310.2102 46 7 311.1643 36 6 312.2536 5938 999 //