ACCESSION: MSBNK-BGC_Munich-RP021113
RECORD_TITLE: 3-oxo-C12 homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; 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 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: 297.1940
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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 5.292 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1864
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1867
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$SPLASH: splash10-0a4i-9110000000-36bed1388a67c319f550
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  52.0194 108 9
  55.019 32 2
  57.0346 11390 999
  67.0189 40 3
  68.0137 60 5
  68.9983 858 75
  69.0349 664 58
  70.0056 86 7
  70.0299 382 33
  71.0129 54 4
  71.0344 54 4
  71.0496 92 8
  72.0093 630 55
  81.0347 88 7
  84.0459 414 36
  88.0066 28 2
  95.0381 154 13
  96.0085 154 13
  96.046 276 24
  97.0305 62 5
  98.0011 276 24
  98.0253 38 3
  109.0178 32 2
  109.0286 30 2
  112.0412 674 59
  121.1234 36 3
  135.0669 38 3
  142.0507 30 2
  170.166 50 4
  171.1403 788 69
  172.1455 48 4
  178.1595 28 2
  179.1452 100 8
  181.1609 30 2
  194.156 36 3
  195.1402 1110 97
  195.1761 82 7
  213.1488 38 3
  223.1726 64 5
  234.1877 88 7
  248.1668 982 86
  249.1693 60 5
  250.1456 102 8
  250.1827 60 5
  251.1521 70 6
  266.1773 66 5
  278.177 218 19
  279.1834 46 4
  296.1877 286 25
//