MassBank Record: RP021203



 3-oxo-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: RP021203
RECORD_TITLE: 3-oxo-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 212

CH$NAME: 3-oxo-C14 homoserine lactone CH$NAME: N-(3-Oxotetradecanoyl)-DL-homoserine lactone CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)tetradecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H31NO4 CH$EXACT_MASS: 325.22531 CH$SMILES: CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h16H,2-14H2,1H3,(H,19,21) CH$LINK: CAS 177158-19-9 CH$LINK: PUBCHEM CID:11688418 CH$LINK: INCHIKEY YQFJJDSGBAAUPW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9863145
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$CHROMATOGRAPHY: RETENTION_TIME 5.928 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.2322 MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326 MS$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$SPLASH: splash10-00di-9100000000-433390201c4fca5a4b1b PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 47.0237 66 2 50.0151 36 1 51.1743 56 2 52.0754 74 2 54.1282 90 3 65.038 218 8 65.1775 38 1 68.9965 996 37 70.0979 40 1 71.012 7520 280 71.0848 10600 395 73.0644 36 1 74.023 9568 356 74.0593 26788 999 75.0913 36 1 77.0261 126 4 79.0536 362 13 81.0331 570 21 83.0486 328 12 83.0851 2002 74 84.0438 4102 152 85.0279 1022 38 85.0649 266 9 85.1006 2954 110 87.0446 50 1 91.0536 66 2 93.0702 186 6 93.0994 38 1 95.0852 4182 155 96.0535 48 1 96.0895 170 6 97.064 126 4 97.1012 402 14 98.0594 624 23 99.0436 298 11 99.0785 62 2 99.1173 128 4 102.0547 7006 261 105.0662 70 2 109.0644 52 1 109.1007 908 33 110.1058 148 5 113.0582 272 10 123.1125 54 2 127.0745 110 4 139.1131 64 2 141.0884 132 4 155.1075 54 2 156.1118 40 1 161.2273 46 1 162.1004 82 3 163.1439 100 3 165.1919 44 1 167.0141 40 1 169.1218 38 1 177.0314 38 1 182.0481 40 1 183.1391 40 1 183.1748 222 8 186.2216 266 9 225.1838 4090 152 226.1884 678 25 243.1945 48 1 //