MassBank Record: RP021003



 3-oxo-C10-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: RP021003
RECORD_TITLE: 3-oxo-C10-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; 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 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 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: splash10-00di-9100000000-8c60b43fac0beb88748c PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 45.0911 66 1 53.0382 138 2 59.0483 490 8 68.9965 5456 90 69.0328 360 5 69.0694 1674 27 71.0121 18600 308 71.0485 1380 22 74.0231 39774 659 74.0595 60212 999 81.0326 894 14 81.0693 4512 74 82.0649 76 1 82.0729 320 5 83.0491 518 8 83.0852 1378 22 84.0438 12184 202 85.0282 3474 57 85.0639 448 7 91.0545 124 2 95.0479 192 3 97.0636 140 2 97.1004 70 1 98.0606 856 14 99.0437 1432 23 99.0631 88 1 102.0546 14804 245 104.0577 112 1 105.0689 92 1 109.1007 1228 20 110.1048 156 2 111.0451 66 1 111.0803 64 1 113.0596 1078 17 127.1108 312 5 169.1221 4980 82 170.126 438 7 210.1485 62 1 //