ACCESSION: MSBNK-BGC_Munich-RP020602
RECORD_TITLE: C14-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 206

CH$NAME: C14-homoserine lactone
CH$NAME: N-(2-oxooxolan-3-yl)tetradecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₃NO₃
CH$EXACT_MASS: 311.24604
CH$SMILES: CCCCCCCCCCCCCC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h16H,2-15H2,1H3,(H,19,20)
CH$LINK: CAS 98206-80-5
CH$LINK: PUBCHEM CID:4534674
CH$LINK: INCHIKEY ZQAYHOXXVBVXPZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3729262
CH$LINK: COMPTOX DTXSID00404029

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$CHROMATOGRAPHY: RETENTION_TIME 6.385 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0751
MS$FOCUSED_ION: PRECURSOR_M/Z 312.2533
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$SPLASH: splash10-0ukc-9560000000-8da78529ece03e31aef5
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57.0695 116 359
  67.0543 154 477
  70.04 64 198
  71.0849 282 874
  74.0229 48 148
  81.0694 112 347
  82.0739 42 130
  85.1005 122 378
  102.0547 322 999
  109.1008 66 204
  121.0984 64 198
  127.0721 40 124
  140.0672 42 130
  175.1457 62 192
  203.1401 66 204
  211.2068 114 353
  212.2115 38 117
  229.2421 40 124
  260.1584 36 111
  271.1327 44 136
  273.1812 38 117
  274.1867 46 142
  294.2412 218 676
  315.1911 36 111
//