MassBank Record: RP020501



 C12-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: RP020501
RECORD_TITLE: C12-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 205

CH$NAME: C12-homoserine lactone CH$NAME: N-Dodecanoyl-DL-homoserine lactone CH$NAME: N-(2-oxooxolan-3-yl)dodecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C16H29NO3 CH$EXACT_MASS: 283.21474 CH$SMILES: CCCCCCCCCCCC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18) CH$LINK: CAS 18627-38-8 CH$LINK: PUBCHEM CID:11565426 CH$LINK: INCHIKEY WILLZMOKUUPJSL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9740197
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$CHROMATOGRAPHY: RETENTION_TIME 5.799 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.2218 MS$FOCUSED_ION: PRECURSOR_M/Z 284.222 MS$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$SPLASH: splash10-001i-0490000000-9b6114eefe9d7328da6a PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 67.0537 568 2 71.0848 2658 13 81.0691 1164 6 83.0851 2104 10 85.1005 1928 9 95.0852 3952 20 97.1009 492 2 99.1162 288 1 102.0547 67542 349 109.1014 2576 13 110.1049 260 1 123.1171 394 2 165.163 474 2 183.1741 36518 189 256.227 7262 37 266.2113 10744 55 267.2152 1320 6 284.2222 192948 999 286.2275 2894 14 //