MassBank Record: RP020902



 3-oxo-C8-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: RP020902
RECORD_TITLE: 3-oxo-C8-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.788 min AC$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$SPLASH: splash10-0uka-9600000000-3c9fb0fb7c7c744e918b PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 67.0538 424 4 68.049 274 2 68.9968 466 4 69.0694 342 3 70.0287 452 4 74.023 7362 78 74.0593 74918 796 81.0338 194 2 81.0692 326 3 84.044 5472 58 85.0279 1046 11 94.0403 100 1 95.0849 574 6 97.0639 112 1 98.0599 8340 88 99.0802 65100 692 102.0547 93924 999 127.058 156 1 141.0901 15766 167 142.0946 1662 17 172.1317 162 1 182.1172 1076 11 184.1327 5100 54 185.1373 566 6 196.1321 3094 32 197.1356 320 3 200.0547 108 1 200.1274 556 5 214.1434 1412 15 224.1283 1128 11 242.1389 1388 14 //