ACCESSION: MSBNK-BGC_Munich-RP021212
RECORD_TITLE: 3-oxo-C14 homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 212

CH$NAME: 3-oxo-C14 homoserine lactone
CH$NAME: N-(3-Oxotetradecanoyl)-DL-homoserine lactone
CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)tetradecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₁NO₄
CH$EXACT_MASS: 325.2253
CH$SMILES: CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h16H,2-14H2,1H3,(H,19,21)
CH$LINK: CAS 177158-19-9
CH$LINK: PUBCHEM CID:11688418
CH$LINK: INCHIKEY YQFJJDSGBAAUPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9863145

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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 5.901 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 324.2173
MS$FOCUSED_ION: PRECURSOR_M/Z 324.218
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$SPLASH: splash10-00dj-0509000000-ba7d07e91911d004ae3d
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  69.9938 56 1
  72.0095 36 1
  95.0385 30 1
  96.0452 36 1
  100.0411 94 3
  113.0431 32 1
  126.0203 248 8
  142.0514 332 11
  143.0551 42 1
  181.1591 44 1
  197.1923 3754 130
  198.1138 34 1
  198.1971 176 6
  199.1713 11588 403
  200.1754 578 20
  223.1715 78 2
  232.2054 42 1
  241.1783 36 1
  250.2187 1004 34
  251.2228 138 4
  262.2187 502 17
  263.2224 66 2
  276.1988 34 1
  280.2289 44 1
  282.2056 52 1
  324.2178 28694 999
//