ACCESSION: MSBNK-BGC_Munich-RP020603
RECORD_TITLE: C14-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.385 min
AC$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$SPLASH: splash10-00di-9100000000-2f0e94c01f0cdd573bdd
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0473 106 257
  57.0695 124 300
  65.0348 42 101
  71.0851 412 999
  74.0596 292 708
  81.0692 130 315
  84.0438 42 101
  85.1013 98 237
  90.0542 44 106
  102.0544 64 155
  123.1174 68 164
  135.0063 88 213
  266.0117 62 150
  315.2416 36 87
//