ACCESSION: MSBNK-BGC_Munich-RP020601
RECORD_TITLE: C14-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.385 min
AC$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$SPLASH: splash10-03di-0129000000-59d990072995067b2315
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  71.0854 54 9
  74.0599 210 35
  102.0553 290 48
  107.0472 52 8
  107.1638 46 7
  125.997 40 6
  134.1099 38 6
  149.1535 56 9
  161.0117 36 6
  165.0535 60 10
  172.1317 52 8
  172.2412 42 7
  179.0801 36 6
  196.1531 40 6
  204.0307 56 9
  205.0464 40 6
  209.1989 46 7
  211.2042 612 102
  217.1578 50 8
  220.1143 42 7
  240.0636 64 10
  259.1687 64 10
  271.0577 88 14
  273.1108 54 9
  277.1398 72 12
  277.2124 48 8
  279.1562 52 8
  284.2574 112 18
  294.2404 304 51
  295.229 52 8
  296.2691 88 14
  301.2458 38 6
  309.2057 56 9
  310.2102 46 7
  311.1643 36 6
  312.2536 5938 999
//