MassBank Record: RP021802



 3-hydroxy-C14 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: RP021802
RECORD_TITLE: 3-hydroxy-C14 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 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
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$CHROMATOGRAPHY: RETENTION_TIME 5.731 min AC$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$SPLASH: splash10-0udi-1900000000-23f306718a9c6f1e71b2 PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 61.1829 56 1 67.0543 458 8 71.0246 82 1 75.0554 90 1 83.0481 136 2 83.0851 1978 38 85.0271 424 8 85.064 284 5 85.1007 356 6 86.0717 62 1 87.0801 180 3 87.1615 70 1 89.084 78 1 91.0549 146 2 93.0699 182 3 95.0851 822 16 97.0645 302 5 97.1005 1406 27 99.0807 190 3 101.0586 66 1 101.0958 106 2 102.0545 51314 999 104.0577 172 3 107.0862 228 4 109.1017 588 11 109.1594 64 1 110.105 228 4 111.0806 182 3 111.1165 580 11 113.0945 88 1 115.0722 92 1 121.1007 444 8 122.1056 116 2 123.1167 126 2 124.1707 64 1 125.0969 56 1 125.132 152 2 127.1088 142 2 132.1137 60 1 135.1157 294 5 137.1311 78 1 139.1124 100 1 144.066 86 1 149.1329 358 6 151.1438 128 2 153.1584 56 1 167.1808 112 2 188.0962 54 1 191.1788 3300 64 192.1815 538 10 209.1897 3108 60 210.1928 456 8 226.1425 58 1 226.2162 368 7 227.1297 68 1 238.2138 62 1 264.233 244 4 268.225 140 2 276.1116 90 1 282.2436 440 8 282.267 68 1 292.2268 756 14 293.2315 178 3 310.2369 3020 58 311.2425 668 13 312.2469 90 1 //