MassBank Record: RP021803



 3-hydroxy-C14 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: RP021803
RECORD_TITLE: 3-hydroxy-C14 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 218

CH$NAME: 3-hydroxy-C14 homoserine lactone CH$NAME: N-(3-Hydroxytetradecanoyl)-DL-homoserine lactone CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)tetradecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H33NO4 CH$EXACT_MASS: 327.24096 CH$SMILES: CCCCCCCCCCCC(O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h15-16,20H,2-14H2,1H3,(H,19,21) CH$LINK: CAS 172670-99-4 CH$LINK: PUBCHEM CID:11681427 CH$LINK: INCHIKEY IKQUESGRCDRZTI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9856155 CH$LINK: COMPTOX DTXSID30470555
AC$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 5.731 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 328.2477 MS$FOCUSED_ION: PRECURSOR_M/Z 328.2482 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: splash10-0ue9-9500000000-010d83566bdb72a6eac5 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 57.0323 102 10 57.0694 586 58 70.026 48 4 75.0195 58 5 76.0262 82 8 79.0538 2224 221 80.0376 46 4 81.0698 1272 126 83.0484 356 35 83.0847 3284 327 84.0438 4846 482 85.0072 38 3 85.0277 670 66 85.0635 76 7 85.1015 170 16 91.0546 224 22 93.0697 940 93 94.0735 156 15 95.0849 952 94 96.0884 72 7 97.065 678 67 97.1012 1140 113 100.0398 120 11 102.0545 10024 999 103.2048 36 3 104.0573 62 6 104.0623 84 8 111.0799 70 6 111.1167 42 4 112.04 36 3 121.1004 128 12 127.1112 54 5 185.1336 48 4 199.1638 38 3 209.1857 70 6 //

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