MassBank Record: RP021602



 3-hydroxy-C10-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: RP021602
RECORD_TITLE: 3-hydroxy-C10-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 216

CH$NAME: 3-hydroxy-C10-homoserine lactone CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)decanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C14H25NO4 CH$EXACT_MASS: 271.17836 CH$SMILES: CCCCCCCC(O)CC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C14H25NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h11-12,16H,2-10H2,1H3,(H,15,17) CH$LINK: CAS 192883-12-8 CH$LINK: PUBCHEM CID:11521893 CH$LINK: INCHIKEY DOICJCCMIBBSOO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9696680
AC$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 4.384 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 272.1848 MS$FOCUSED_ION: PRECURSOR_M/Z 272.1856 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-3900000000-ec0da762915e3ebac0be PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 55.0174 306 1 59.0479 458 1 71.0485 3758 13 71.0848 366 1 73.0651 600 2 74.023 27602 98 80.0574 358 1 81.0693 5944 21 82.0731 310 1 83.0486 1378 4 83.0848 17100 61 84.0438 18518 66 85.028 2510 8 85.0653 592 2 87.0794 288 1 91.054 296 1 93.0696 7518 26 94.0729 596 2 95.085 4194 14 96.0884 304 1 97.0644 10328 36 98.0679 660 2 102.0545 279946 999 104.0588 752 2 107.0853 5178 18 109.101 1846 6 111.0809 1144 4 111.1164 1774 6 125.1315 564 2 135.1162 6546 23 136.1204 420 1 153.1265 7650 27 154.1307 864 3 170.1525 606 2 208.1697 374 1 226.1789 1292 4 236.1638 2554 9 237.1679 432 1 254.1747 4308 15 255.1783 610 2 272.1845 498 1 //