MassBank Record: RP021202



 3-oxo-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: RP021202
RECORD_TITLE: 3-oxo-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.928 min AC$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$SPLASH: splash10-0fb9-4590000000-772c791887a543856522 PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 68.0491 120 1 70.0287 450 6 71.0131 414 5 71.0849 3210 43 74.023 2616 35 74.0593 28374 384 76.0629 86 1 81.0697 1298 17 83.085 2374 32 84.044 1822 24 85.0277 204 2 85.1008 2364 32 93.0419 76 1 95.0852 3128 42 97.0526 94 1 97.1006 348 4 98.0598 4154 56 99.0428 80 1 99.0805 80 1 99.1167 468 6 102.0547 50314 682 104.0583 296 4 108.2171 74 1 109.1009 1280 17 110.1047 172 2 113.058 74 1 113.1331 130 1 114.0316 90 1 118.1096 112 1 122.1282 86 1 123.1164 106 1 124.0488 86 1 128.0494 76 1 136.0525 96 1 136.1815 74 1 143.1302 74 1 144.0641 82 1 148.0275 92 1 149.1334 108 1 159.1119 80 1 161.1619 88 1 165.1629 418 5 169.9865 80 1 171.0213 122 1 175.0741 98 1 183.1738 9308 126 185.9922 104 1 190.0137 92 1 190.0494 96 1 192.0537 88 1 192.2464 92 1 199.1912 120 1 208.1944 74 1 209.0382 90 1 212.0326 74 1 212.1592 114 1 223.0754 114 1 224.1262 112 1 225.1844 73672 999 226.1879 10420 141 226.9984 76 1 227.1897 632 8 256.2266 386 5 262.2147 88 1 266.2114 1310 17 267.2169 148 2 268.2265 5852 79 269.2294 1074 14 280.2268 1980 26 281.2299 456 6 284.2216 1826 24 285.2257 352 4 298.2368 1062 14 308.2208 848 11 309.2276 258 3 326.2326 2852 38 328.2345 120 1 //