MassBank Record: RP020812



 3-oxo-C6-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: RP020812
RECORD_TITLE: 3-oxo-C6-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 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 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 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: splash10-000i-9010000000-7d740f21522592daa2c6 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 52.0193 72 2 54.0348 46 1 57.0348 3884 150 69.0341 42 1 70.0297 826 31 71.0345 30 1 72.0093 134 5 82.0303 266 10 85.0661 25848 999 87.0453 10294 397 95.0384 254 9 97.0651 50 1 98.0247 58 2 99.045 54 2 99.0652 28 1 100.04 98 3 109.0661 28 1 111.0458 378 14 112.0407 260 10 125.0964 28 1 126.02 412 15 128.072 36 1 138.0931 204 7 142.0529 202 7 164.0733 704 27 165.0764 66 2 166.0519 46 1 167.0591 122 4 167.0718 106 4 176.0704 30 1 185.0929 34 1 194.0833 138 5 212.094 7038 272 //