ACCESSION: MSBNK-BGC_Munich-RP020703
RECORD_TITLE: 3-oxo-C4-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; 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 207

CH$NAME: 3-oxo-C4-homoserine lactone
CH$NAME: Butanamide, 3-oxo-N-(tetrahydro-2-oxo-3-furanyl)-
CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)butanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₁₁NO₄
CH$EXACT_MASS: 185.06881
CH$SMILES: CC(=O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C8H11NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h6H,2-4H2,1H3,(H,9,11)
CH$LINK: CAS 148433-27-6
CH$LINK: PUBCHEM CID:11513882
CH$LINK: INCHIKEY FIHPLICEAUNEFV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9688672

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.967 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 186.0757
MS$FOCUSED_ION: PRECURSOR_M/Z 186.0761
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$SPLASH: splash10-00di-9000000000-7f1c525d7e7fd3cb8462
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0388 50 15
  57.0442 78 24
  59.0487 46 14
  68.0493 102 31
  70.0287 62 19
  74.0231 3192 999
  74.0595 1242 388
  84.0438 568 177
  85.0281 626 195
  102.0553 122 38
  174.9911 46 14
//