MassBank Record: RP020503



 C12-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: RP020503
RECORD_TITLE: C12-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.799 min AC$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$SPLASH: splash10-00di-9100000000-955e11724690ee0d38a5 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 68.0712 50 2 70.0652 44 2 72.0314 40 2 74.0231 8520 485 74.0595 17544 999 76.0263 52 2 76.2055 42 2 78.2216 38 2 81.0693 6522 371 82.065 92 5 83.0854 1372 78 84.044 2064 117 85.0278 2220 126 85.063 158 8 85.101 1840 104 93.0694 424 24 94.066 60 3 94.074 52 2 95.0853 5640 321 96.0888 520 29 97.1003 300 17 99.1174 154 8 101.2272 38 2 102.0549 4092 233 105.0698 38 2 109.1014 656 37 110.104 152 8 149.0247 68 3 149.0372 66 3 166.1701 56 3 183.1744 248 14 //