ACCESSION: MSBNK-BGC_Munich-RP021102
RECORD_TITLE: 3-oxo-C12 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.277 min
AC$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$SPLASH: splash10-0f6t-1900000000-1fe26047dafcc0ab529b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  68.0492 160 1
  68.0583 186 1
  71.0115 2610 16
  73.0631 244 1
  81.0692 14914 95
  84.0439 6388 40
  85.0276 1070 6
  85.1007 12168 78
  87.0802 180 1
  95.085 10532 67
  97.1005 528 3
  98.0596 16576 106
  99.0429 310 1
  102.0546 155720 999
  104.0587 338 2
  113.0585 392 2
  126.0541 508 3
  137.1327 736 4
  155.1423 10968 70
  197.1531 123004 789
  198.1565 16644 106
  199.1585 580 3
  228.197 332 2
  238.1792 2110 13
  239.1824 392 2
  240.1952 10406 66
  241.1989 1592 10
  252.1952 3900 25
  253.1981 576 3
  256.1903 1982 12
  257.1938 344 2
  257.209 176 1
  270.2061 2214 14
  280.1902 2230 14
  281.1945 410 2
  298.2011 4732 30
//