MassBank Record: RP021113



 3-oxo-C12 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: RP021113
RECORD_TITLE: 3-oxo-C12 homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 211

CH$NAME: 3-oxo-C12 homoserine lactone CH$NAME: PA Autoinducer CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C16H27NO4 CH$EXACT_MASS: 297.1940 CH$SMILES: CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19) CH$LINK: CAS 168982-69-2 CH$LINK: CHEBI 29639 CH$LINK: KEGG C11840 CH$LINK: PUBCHEM CID:127864 CH$LINK: INCHIKEY PHSRRHGYXQCRPU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 113405
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 5.292 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1864 MS$FOCUSED_ION: PRECURSOR_M/Z 296.1867 MS$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$SPLASH: splash10-0a4i-9110000000-36bed1388a67c319f550 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 52.0194 108 9 55.019 32 2 57.0346 11390 999 67.0189 40 3 68.0137 60 5 68.9983 858 75 69.0349 664 58 70.0056 86 7 70.0299 382 33 71.0129 54 4 71.0344 54 4 71.0496 92 8 72.0093 630 55 81.0347 88 7 84.0459 414 36 88.0066 28 2 95.0381 154 13 96.0085 154 13 96.046 276 24 97.0305 62 5 98.0011 276 24 98.0253 38 3 109.0178 32 2 109.0286 30 2 112.0412 674 59 121.1234 36 3 135.0669 38 3 142.0507 30 2 170.166 50 4 171.1403 788 69 172.1455 48 4 178.1595 28 2 179.1452 100 8 181.1609 30 2 194.156 36 3 195.1402 1110 97 195.1761 82 7 213.1488 38 3 223.1726 64 5 234.1877 88 7 248.1668 982 86 249.1693 60 5 250.1456 102 8 250.1827 60 5 251.1521 70 6 266.1773 66 5 278.177 218 19 279.1834 46 4 296.1877 286 25 //