MassBank Record: RP020813



 3-oxo-C6-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: RP020813
RECORD_TITLE: 3-oxo-C6-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; 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 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 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: splash10-0a4i-9000000000-3cea3e7a04cc59be7f86 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 55.0174 56 6 57.0347 8442 999 66.0432 36 4 67.0189 56 6 67.0554 42 4 68.051 62 7 68.9987 444 52 69.0347 628 74 70.0067 74 8 70.0301 172 20 72.0093 338 39 78.0113 34 4 78.0351 56 6 81.034 36 4 83.0503 48 5 84.0084 36 4 85.0663 1950 230 87.0451 258 30 93.0193 32 3 93.0324 40 4 94.0297 138 16 95.0491 44 5 96.0218 58 6 96.0446 44 5 97.0301 76 8 97.0488 28 3 98.0008 176 20 111.0459 230 27 112.0397 84 9 168.0771 34 4 174.0993 32 3 //