ACCESSION: MSBNK-BGC_Munich-RP020701
RECORD_TITLE: 3-oxo-C4-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.967 min
AC$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$SPLASH: splash10-0udr-0900000000-688d4c099afc0adaf3d8
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.9977 44 3
  74.0237 474 34
  84.0439 144 10
  85.0282 1614 115
  97.0729 38 2
  98.0597 112 8
  100.0474 44 3
  102.0546 13900 999
  109.0402 56 4
  128.0708 310 22
  136.0758 70 5
  139.9859 64 4
  140.0697 240 17
  141.0649 48 3
  141.0733 68 4
  143.0342 64 4
  144.9887 44 3
  147.0328 52 3
  150.0194 176 12
  150.0665 46 3
  158.081 2770 199
  168.0665 328 23
  169.0701 60 4
  179.0197 42 3
  180.0617 68 4
  186.0761 9558 686
//