ACCESSION: MSBNK-BGC_Munich-RP021101
RECORD_TITLE: 3-oxo-C12 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 211

CH$NAME: 3-oxo-C12 homoserine lactone
CH$NAME: PA Autoinducer
CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₆H₂₇NO₄
CH$EXACT_MASS: 297.19401
CH$SMILES: CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)
CH$LINK: CAS 168982-69-2
CH$LINK: CHEBI 29639
CH$LINK: KEGG C11840
CH$LINK: PUBCHEM CID:127864
CH$LINK: INCHIKEY PHSRRHGYXQCRPU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 113405
CH$LINK: COMPTOX DTXSID00934614

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$CHROMATOGRAPHY: RETENTION_TIME 5.277 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 298.2009
MS$FOCUSED_ION: PRECURSOR_M/Z 298.2013
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$SPLASH: splash10-0002-0590000000-2ab0c5372288586617ea
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  71.0852 316 1
  84.044 1288 4
  95.0853 356 1
  98.0594 5122 16
  102.0544 144796 465
  104.0588 384 1
  155.1428 1130 3
  197.1532 77040 247
  198.1568 8502 27
  240.1955 7688 24
  241.1985 826 2
  252.1963 2880 9
  253.2005 664 2
  256.1905 5328 17
  257.1958 756 2
  270.2062 20490 65
  280.1907 4142 13
  281.1926 798 2
  298.2009 310972 999
  300.2073 5078 16
//