ACCESSION: MSBNK-BGC_Munich-RP020401
RECORD_TITLE: C10-homoserine lactone; LC-ESI-QTOF; MS2; CE: 10; 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 204

CH$NAME: C10-homoserine lactone
CH$NAME: N-Decanoyl-DL-homoserine lactone
CH$NAME: N-(2-oxooxolan-3-yl)decanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₄H₂₅NO₃
CH$EXACT_MASS: 255.18344
CH$SMILES: CCCCCCCCCC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)
CH$LINK: CAS 106983-36-2
CH$LINK: PUBCHEM CID:11644562
CH$LINK: INCHIKEY TZWZKDULKILUPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9819301
CH$LINK: COMPTOX DTXSID30469949

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.113 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 256.1903
MS$FOCUSED_ION: PRECURSOR_M/Z 256.1907
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$SPLASH: splash10-0pb9-1890000000-1e15f1b2f174d831df3c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  81.0692 28582 74
  83.0851 1148 2
  84.0438 1950 5
  85.1005 16296 42
  95.0851 18414 48
  97.1013 692 1
  102.0545 342482 894
  104.059 1512 3
  137.1317 2804 7
  155.1426 71402 186
  228.1954 23778 62
  238.1799 34996 91
  239.1836 4312 11
  256.1901 382536 999
  258.196 5262 13
//