MassBank Record: RP020302



 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: RP020302
RECORD_TITLE: 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 203

CH$NAME: C8-homoserine lactone CH$NAME: N-Octanoyl-DL-homoserine lactone CH$NAME: N-(2-oxooxolan-3-yl)octanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C12H21NO3 CH$EXACT_MASS: 227.15214 CH$SMILES: CCCCCCCC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14) CH$LINK: CAS 106983-30-6 CH$LINK: PUBCHEM CID:3474204 CH$LINK: INCHIKEY JKEJEOJPJVRHMQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2715466
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$CHROMATOGRAPHY: RETENTION_TIME 4.396 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 228.159 MS$FOCUSED_ION: PRECURSOR_M/Z 228.1594 MS$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$SPLASH: splash10-0udi-1900000000-4d00644d9beaca8d00f1 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 48.175 108 1 59.0484 1334 15 61.0651 154 1 69.0693 406 4 71.0482 538 6 71.0849 598 6 74.0231 7752 90 80.0829 116 1 81.0696 1100 12 83.0852 2738 31 84.0441 4596 53 85.028 5292 61 85.0645 802 9 86.0716 112 1 100.0392 158 1 100.0764 136 1 102.0548 85518 999 104.0578 216 2 109.101 13378 156 110.1049 916 10 120.0666 104 1 126.1287 120 1 127.1116 16920 197 128.0698 88 1 140.0719 234 2 152.1397 108 1 200.1654 368 4 210.1488 8794 102 211.152 1030 12 228.1603 724 8 //