ACCESSION: MSBNK-BGC_Munich-RP020911
RECORD_TITLE: 3-oxo-C8-homoserine lactone; LC-ESI-QTOF; MS2; CE: 10; 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 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: 241.1314
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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 3.786 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 240.1247
MS$FOCUSED_ION: PRECURSOR_M/Z 240.1241
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$SPLASH: splash10-0006-0190000000-4d449269c31484f03382
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.0301 90 1
  100.0408 108 1
  113.098 758 8
  115.0772 9690 109
  126.0204 928 10
  142.0515 222 2
  166.1245 778 8
  178.1248 212 2
  192.1026 130 1
  196.1331 90 1
  240.1248 88048 999
//