MassBank Record: RP021002



 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: RP021002
RECORD_TITLE: 3-oxo-C10-homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; 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 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: 269.16271 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 4.607 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 270.1696 MS$FOCUSED_ION: PRECURSOR_M/Z 270.17 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: splash10-0uxr-1900000000-47d0f105898ae1de7121 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 59.0479 450 2 67.0536 5602 32 68.9965 352 2 69.07 246 1 70.0283 766 4 71.012 3660 21 71.0483 332 1 81.0331 288 1 83.0485 176 1 83.0849 850 4 84.0439 8010 46 85.0279 1216 7 85.064 300 1 97.1009 214 1 98.0598 17796 103 99.0442 486 2 99.0786 180 1 102.0546 171962 999 109.1011 4626 26 113.0597 630 3 123.1164 190 1 126.0541 494 2 127.1114 23288 135 169.1217 102804 597 170.1251 9516 55 200.1642 602 3 210.1484 1848 10 212.1641 9876 57 213.1666 746 4 224.1649 4016 23 225.1684 460 2 228.1599 1782 10 242.1754 1678 9 252.1591 2058 11 270.1699 2680 15 //