ACCESSION: MSBNK-BGC_Munich-RP020712
RECORD_TITLE: 3-oxo-C4-homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; 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 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: 185.0688
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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 0.954 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 184.0624
MS$FOCUSED_ION: PRECURSOR_M/Z 184.0615
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$SPLASH: splash10-0a4i-9100000000-340c46c062ace147a082
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0346 1442 999
  59.0139 490 339
  69.0344 68 47
  72.0095 38 26
  82.0297 52 36
  83.0145 130 90
  96.0221 44 30
  112.0402 78 54
  126.0207 72 49
  184.0626 312 216
//