ACCESSION: MSBNK-BGC_Munich-RP020101
RECORD_TITLE: 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 201

CH$NAME: C4-homoserine lactone
CH$NAME: N-Butyrylhomoserine lactone
CH$NAME: N-(2-oxooxolan-3-yl)butanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₁₃NO₃
CH$EXACT_MASS: 171.08954
CH$SMILES: CCCC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)
CH$LINK: CAS 67605-85-0
CH$LINK: LIPIDMAPS LMFA08030002
CH$LINK: PUBCHEM CID:443433
CH$LINK: INCHIKEY VFFNZZXXTGXBOG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 391651

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$CHROMATOGRAPHY: RETENTION_TIME 2.223 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 172.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 172.0968
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$SPLASH: splash10-00di-9700000000-ee7f5dcd668a56fabb44
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.049 608 11
  70.0411 114 2
  71.0482 51406 999
  74.0594 8302 161
  77.0233 52 1
  84.0445 240 4
  85.0276 178 3
  91.9848 60 1
  102.0548 23630 459
  109.0656 64 1
  117.0913 126 2
  144.102 1438 27
  152.0357 202 3
  154.0855 3538 68
  155.0885 280 5
  166.9974 80 1
  168.0413 58 1
  172.0962 21402 415
//