ACCESSION: MSBNK-BGC_Munich-RP020901
RECORD_TITLE: 3-oxo-C8-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 209

CH$NAME: 3-oxo-C8-homoserine lactone
CH$NAME: N-(3X-Oxooctanoyl)-DL-homoserine lactone
CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)octanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₁₉NO₄
CH$EXACT_MASS: 241.13141
CH$SMILES: CCCCCC(=O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)
CH$LINK: CAS 147795-39-9
CH$LINK: PUBCHEM CID:4476497
CH$LINK: INCHIKEY FXCMGCFNLNFLSH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3674677
CH$LINK: COMPTOX DTXSID80403631

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$CHROMATOGRAPHY: RETENTION_TIME 3.788 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 242.1382
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1387
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$SPLASH: splash10-0f6x-1790000000-36b3d55bf857a9da5518
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  71.0849 2032 11
  74.0231 1014 5
  74.0594 8534 46
  84.0437 984 5
  98.0596 4184 22
  99.0802 10070 54
  102.0547 155592 848
  141.0906 13710 74
  142.0942 1706 9
  182.1191 324 1
  184.1325 8202 44
  185.136 750 4
  196.1331 5514 30
  197.1368 694 3
  200.1274 2764 15
  201.1311 268 1
  214.1434 26576 144
  224.1279 5710 31
  225.1303 464 2
  242.1383 183192 999
  244.1436 2234 12
//