MassBank Record: RP021102



 3-oxo-C12 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: RP021102
RECORD_TITLE: 3-oxo-C12 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 211

CH$NAME: 3-oxo-C12 homoserine lactone CH$NAME: PA Autoinducer CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C16H27NO4 CH$EXACT_MASS: 297.19401 CH$SMILES: CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19) CH$LINK: CAS 168982-69-2 CH$LINK: CHEBI 29639 CH$LINK: KEGG C11840 CH$LINK: PUBCHEM CID:127864 CH$LINK: INCHIKEY PHSRRHGYXQCRPU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 113405
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$CHROMATOGRAPHY: RETENTION_TIME 5.277 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.2009 MS$FOCUSED_ION: PRECURSOR_M/Z 298.2013 MS$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$SPLASH: splash10-0f6t-1900000000-1fe26047dafcc0ab529b PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 68.0492 160 1 68.0583 186 1 71.0115 2610 16 73.0631 244 1 81.0692 14914 95 84.0439 6388 40 85.0276 1070 6 85.1007 12168 78 87.0802 180 1 95.085 10532 67 97.1005 528 3 98.0596 16576 106 99.0429 310 1 102.0546 155720 999 104.0587 338 2 113.0585 392 2 126.0541 508 3 137.1327 736 4 155.1423 10968 70 197.1531 123004 789 198.1565 16644 106 199.1585 580 3 228.197 332 2 238.1792 2110 13 239.1824 392 2 240.1952 10406 66 241.1989 1592 10 252.1952 3900 25 253.1981 576 3 256.1903 1982 12 257.1938 344 2 257.209 176 1 270.2061 2214 14 280.1902 2230 14 281.1945 410 2 298.2011 4732 30 //