MassBank Record: RP021713



 3-hydroxy-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: RP021713
RECORD_TITLE: 3-hydroxy-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 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: 299.2097 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.057 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.2023 MS$FOCUSED_ION: PRECURSOR_M/Z 298.2024 MS$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$SPLASH: splash10-001i-9200000000-41300fbd3f54b65b8933 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 57.0347 510 55 68.0143 124 13 68.0502 242 26 69.0344 720 78 70.0298 90 9 71.0135 82 8 71.0489 36 3 81.0341 28 3 82.0298 44 4 84.0457 9162 999 97.0304 152 16 98.0606 58 6 112.0412 2590 282 113.0439 66 7 114.0189 72 7 114.0472 72 7 142.0537 104 11 143.0596 32 3 //