MassBank Record: RP021213



 3-oxo-C14 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: RP021213
RECORD_TITLE: 3-oxo-C14 homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 212

CH$NAME: 3-oxo-C14 homoserine lactone CH$NAME: N-(3-Oxotetradecanoyl)-DL-homoserine lactone CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)tetradecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H31NO4 CH$EXACT_MASS: 325.2253 CH$SMILES: CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h16H,2-14H2,1H3,(H,19,21) CH$LINK: CAS 177158-19-9 CH$LINK: PUBCHEM CID:11688418 CH$LINK: INCHIKEY YQFJJDSGBAAUPW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9863145
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 5.901 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 324.2173 MS$FOCUSED_ION: PRECURSOR_M/Z 324.218 MS$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$SPLASH: splash10-0a4i-9421000000-017d501263a68c40b2ef PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 57.0346 4526 999 68.9977 220 48 69.0342 400 88 70.0295 182 40 71.0501 46 10 72.0089 196 43 81.0221 34 7 81.034 40 8 83.0143 118 26 84.045 204 45 94.0296 134 29 112.0407 528 116 122.0229 52 11 140.0343 34 7 142.0498 50 11 149.0477 36 7 179.1445 54 11 181.1606 118 26 196.0641 32 7 197.1917 998 220 198.1971 178 39 199.1715 916 202 223.172 590 130 223.2071 104 22 224.1752 46 10 234.195 42 9 249.2062 44 9 250.2182 78 17 251.204 66 14 276.1975 616 135 277.2022 36 7 278.1765 32 7 279.1838 72 15 306.2064 288 63 324.2178 490 108 //