MassBank Record: RP021702



 3-hydroxy-C12 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: RP021702
RECORD_TITLE: 3-hydroxy-C12 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 217

CH$NAME: 3-hydroxy-C12 homoserine lactone CH$NAME: 182359-60-0 CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)dodecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C16H29NO4 CH$EXACT_MASS: 299.20966 CH$SMILES: CCCCCCCCCC(O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h13-14,18H,2-12H2,1H3,(H,17,19) CH$LINK: CAS 182359-60-0 CH$LINK: PUBCHEM CID:11507677 CH$LINK: INCHIKEY RGTXFFYJJNWEPV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9682474
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$CHROMATOGRAPHY: RETENTION_TIME 5.065 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 300.2164 MS$FOCUSED_ION: PRECURSOR_M/Z 300.2169 MS$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$SPLASH: splash10-0udi-5900000000-b26d8a9695b3fc1bef88 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 57.033 300 1 59.0482 686 2 67.0537 3986 15 71.0484 1586 6 71.0849 3960 15 73.0638 776 2 74.0229 21022 80 74.0593 70402 270 79.054 1272 4 81.0693 12804 49 82.0736 1140 4 83.0851 23552 90 84.0438 13292 51 85.0281 1650 6 85.0645 1954 7 93.0692 3148 12 95.0852 4506 17 97.0649 2794 10 97.1008 15440 59 99.0807 576 2 101.0602 262 1 102.0547 260186 999 104.0589 676 2 107.0852 3916 15 109.1011 776 2 111.0798 1552 5 111.1176 940 3 121.1009 2004 7 122.1042 290 1 163.1476 13396 51 164.1512 1680 6 181.158 10180 39 182.1615 1050 4 198.1848 624 2 236.2008 458 1 254.2117 1686 6 264.1961 2842 10 282.2064 5906 22 283.2098 1466 5 300.2179 458 1 //