MassBank Record: RP021012



 3-oxo-C10-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: RP021012
RECORD_TITLE: 3-oxo-C10-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 210

CH$NAME: 3-oxo-C10-homoserine lactone CH$NAME: N-(3-Oxodecanoyl)-DL-homoserine lactone CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)decanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C14H23NO4 CH$EXACT_MASS: 269.1627 CH$SMILES: CCCCCCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17) CH$LINK: PUBCHEM CID:11680589 CH$LINK: INCHIKEY KYGIKEQVUKTKRR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9855317
AC$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 4.591 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 268.1558 MS$FOCUSED_ION: PRECURSOR_M/Z 268.1554 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: splash10-014i-0290000000-5ef368d26f8d09d15228 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 52.0193 64 1 57.0347 1738 31 69.0334 102 1 70.0299 1328 23 72.0095 210 3 81.0343 56 1 82.0299 438 7 84.0089 60 1 84.0459 96 1 95.0383 394 7 112.0406 788 14 113.0978 60 1 125.0967 60 1 126.0205 1816 32 141.1293 2858 51 142.0517 708 12 143.1086 4428 79 153.1295 94 1 167.1086 296 5 168.1128 84 1 176.1454 136 2 194.156 2438 43 195.1596 168 3 206.1566 838 15 207.1591 78 1 220.135 872 15 223.1353 134 2 224.1655 86 1 238.1459 156 2 250.145 238 4 255.1135 58 1 268.1561 55514 999 //