MassBank Record: RP020903



 3-oxo-C8-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: RP020903
RECORD_TITLE: 3-oxo-C8-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.788 min AC$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$SPLASH: splash10-00di-9000000000-1c1225c13ad79c52c8a4 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 52.0762 64 1 55.0163 104 2 55.0537 394 9 57.0325 794 20 67.0173 106 2 68.9966 4528 114 69.0695 612 15 70.0282 964 24 70.1232 62 1 71.0122 7340 186 71.0849 39364 999 73.0276 156 3 74.0231 26508 672 74.0594 32700 829 75.0194 96 2 75.0557 144 3 76.0269 114 2 79.0536 216 5 81.0324 602 15 81.0697 690 17 83.0479 138 3 83.0862 128 3 84.0441 6930 175 85.0285 2026 51 86.0479 72 1 91.0544 74 1 93.0702 250 6 95.0488 122 3 95.085 1080 27 97.0611 92 2 98.0604 732 18 98.0959 44 1 99.0438 1070 27 99.08 2672 67 102.0545 6748 171 113.0599 230 5 139.1474 46 1 141.0904 1282 32 142.0241 48 1 142.0956 92 2 //