MassBank Record: RP020901



 3-oxo-C8-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: RP020901
RECORD_TITLE: 3-oxo-C8-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 209

CH$NAME: 3-oxo-C8-homoserine lactone CH$NAME: N-(3X-Oxooctanoyl)-DL-homoserine lactone CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)octanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C12H19NO4 CH$EXACT_MASS: 241.13141 CH$SMILES: CCCCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15) CH$LINK: CAS 147795-39-9 CH$LINK: PUBCHEM CID:4476497 CH$LINK: INCHIKEY FXCMGCFNLNFLSH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3674677
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$CHROMATOGRAPHY: RETENTION_TIME 3.788 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 242.1382 MS$FOCUSED_ION: PRECURSOR_M/Z 242.1387 MS$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$SPLASH: splash10-0f6x-1790000000-36b3d55bf857a9da5518 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 71.0849 2032 11 74.0231 1014 5 74.0594 8534 46 84.0437 984 5 98.0596 4184 22 99.0802 10070 54 102.0547 155592 848 141.0906 13710 74 142.0942 1706 9 182.1191 324 1 184.1325 8202 44 185.136 750 4 196.1331 5514 30 197.1368 694 3 200.1274 2764 15 201.1311 268 1 214.1434 26576 144 224.1279 5710 31 225.1303 464 2 242.1383 183192 999 244.1436 2234 12 //