MassBank Record: RP021603



 3-hydroxy-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: RP021603
RECORD_TITLE: 3-hydroxy-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 216

CH$NAME: 3-hydroxy-C10-homoserine lactone CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)decanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C14H25NO4 CH$EXACT_MASS: 271.17836 CH$SMILES: CCCCCCCC(O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C14H25NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h11-12,16H,2-10H2,1H3,(H,15,17) CH$LINK: CAS 192883-12-8 CH$LINK: PUBCHEM CID:11521893 CH$LINK: INCHIKEY DOICJCCMIBBSOO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9696680
AC$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 4.384 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 272.1848 MS$FOCUSED_ION: PRECURSOR_M/Z 272.1856 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-ba94f0a0f409fd8a0ba8 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 49.0072 100 1 53.0382 406 5 57.0325 872 10 59.0486 654 8 65.038 566 7 67.0536 18702 234 71.0485 1776 22 71.0849 474 5 72.0082 332 4 73.0638 1034 12 74.023 79796 999 74.0594 69398 868 79.0537 12470 156 80.0576 786 9 81.0694 6600 82 82.0282 124 1 83.0484 2102 26 83.0851 13810 172 84.0438 25446 318 85.0279 5722 71 85.0643 306 3 87.0439 116 1 91.0539 2002 25 93.0694 8636 108 95.049 670 8 95.085 2116 26 96.0886 142 1 97.0644 5332 66 100.0397 220 2 102.0545 26600 333 104.0573 144 1 105.0444 166 2 105.0706 408 5 107.0854 3404 42 109.1009 590 7 111.0804 386 4 111.1167 120 1 135.1161 438 5 153.1269 86 1 //