MassBank Record: RP020912

Home Search Record Index Data Privacy Imprint


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
metabolomics-usi visualisation

ACCESSION: RP020912
RECORD_TITLE: 3-oxo-C8-homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; 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 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: 241.1314 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 CH$LINK: COMPTOX DTXSID80403631
AC$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 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 3.786 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 240.1247 MS$FOCUSED_ION: PRECURSOR_M/Z 240.1241 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: splash10-0006-1690000000-c376f53a2e9cfe2cf999 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 52.0194 84 2 57.0346 2380 84 69.035 84 2 70.0299 1274 45 72.0097 264 9 81.035 40 1 82.0299 278 9 84.0093 46 1 85.066 90 3 94.0307 68 2 95.0382 278 9 96.0212 36 1 96.0462 48 1 98.0018 96 3 98.025 160 5 100.0408 306 10 101.0483 34 1 110.0258 52 1 112.0413 588 20 113.0978 8520 301 115.0771 5988 212 124.0412 54 1 126.0205 660 23 142.0516 452 16 148.1121 62 2 166.1246 1070 37 167.1284 58 2 178.1249 308 10 179.1282 70 2 181.0879 32 1 192.1035 930 32 193.1073 74 2 195.1017 168 5 196.1357 86 3 198.1143 88 3 208.0979 38 1 210.1141 218 7 222.1147 286 10 238.1091 102 3 240.1249 28208 999 //