ACCESSION: MSBNK-BGC_Munich-RP020402
RECORD_TITLE: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.113 min
AC$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$SPLASH: splash10-0uej-9400000000-10b2fa37bb44e02a78ec
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  59.048 358 2
  73.0642 1450 8
  74.023 11532 70
  79.0537 882 5
  81.0692 116514 713
  83.0849 6458 39
  84.044 7104 43
  85.1006 147716 904
  87.08 1138 6
  93.07 262 1
  95.0851 85276 522
  96.0884 5352 32
  97.101 1900 11
  99.0805 606 3
  100.0758 220 1
  102.0547 163100 999
  114.0547 378 2
  137.132 2732 16
  138.1359 344 2
  140.07 296 1
  155.1426 22184 135
  228.1953 610 3
  238.1798 15644 95
  239.1829 1892 11
  256.1909 1554 9
//