MassBank Record: RP021401



 3-hydroxy-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: RP021401
RECORD_TITLE: 3-hydroxy-C6-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 214

CH$NAME: 3-hydroxy-C6-homoserine lactone CH$NAME: 3OH-C6-HSL RS/RS CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)hexanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C10H17NO4 CH$EXACT_MASS: 215.11576 CH$SMILES: CCCC(O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C10H17NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h7-8,12H,2-6H2,1H3,(H,11,13) CH$LINK: CAS 192883-16-2 CH$LINK: PUBCHEM CID:11579405 CH$LINK: INCHIKEY CRCIHGGZGGATGM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9754171
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$CHROMATOGRAPHY: RETENTION_TIME 2.644 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 102.0545 MS$FOCUSED_ION: PRECURSOR_M/Z 216.123 MS$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$SPLASH: splash10-0udi-0920000000-eed4f74b18b07bd0efb0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 73.0642 1388 9 74.023 2010 13 84.0439 1238 8 85.0271 180 1 97.0645 5416 36 98.0682 564 3 102.0545 149760 999 104.0588 648 4 114.089 190 1 115.0751 686 4 170.1177 1124 7 180.102 390 2 188.1293 422 2 198.1119 17964 119 199.1153 1396 9 216.1225 50432 336 218.1258 282 1 //