MassBank Record: RP020811



 3-oxo-C6-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: RP020811
RECORD_TITLE: 3-oxo-C6-homoserine lactone; LC-ESI-QTOF; MS2; CE: 10; 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 208

CH$NAME: 3-oxo-C6-homoserine lactone CH$NAME: Autoinducer 1 CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)hexanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C10H15NO4 CH$EXACT_MASS: 213.1001 CH$SMILES: CCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13) CH$LINK: CAS 81244-91-9 CH$LINK: CHEBI 29640 CH$LINK: KEGG C11839 CH$LINK: LIPIDMAPS LMFA08030003 CH$LINK: PUBCHEM CID:119133 CH$LINK: INCHIKEY YRYOXRMDHALAFL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 106440
AC$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 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 2.746 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.0937 MS$FOCUSED_ION: PRECURSOR_M/Z 212.0928 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: splash10-03dr-6090000000-d2b5cac7162bd5ea3f16 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 57.0347 118 2 82.0305 44 1 85.066 3494 82 87.0454 25752 605 100.04 138 3 126.0207 782 18 127.0238 106 2 138.0934 130 3 142.0516 306 7 150.0938 336 7 164.0732 76 1 212.0939 42482 999 //