MassBank Record: RP020101



 C4-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: RP020101
RECORD_TITLE: C4-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 201

CH$NAME: C4-homoserine lactone CH$NAME: N-Butyrylhomoserine lactone CH$NAME: N-(2-oxooxolan-3-yl)butanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C8H13NO3 CH$EXACT_MASS: 171.08954 CH$SMILES: CCCC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10) CH$LINK: CAS 67605-85-0 CH$LINK: LIPIDMAPS LMFA08030002 CH$LINK: PUBCHEM CID:443433 CH$LINK: INCHIKEY VFFNZZXXTGXBOG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 391651
AC$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 2.223 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 172.0964 MS$FOCUSED_ION: PRECURSOR_M/Z 172.0968 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-9700000000-ee7f5dcd668a56fabb44 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 56.049 608 11 70.0411 114 2 71.0482 51406 999 74.0594 8302 161 77.0233 52 1 84.0445 240 4 85.0276 178 3 91.9848 60 1 102.0548 23630 459 109.0656 64 1 117.0913 126 2 144.102 1438 27 152.0357 202 3 154.0855 3538 68 155.0885 280 5 166.9974 80 1 168.0413 58 1 172.0962 21402 415 //