ACCESSION: MSBNK-BGC_Munich-RP021303
RECORD_TITLE: 3-hydroxy-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 213

CH$NAME: 3-hydroxy-C4-homoserine lactone
CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)butanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₁₃NO₄
CH$EXACT_MASS: 187.08446
CH$SMILES: CC(O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)
CH$LINK: CAS 126049-72-7
CH$LINK: PUBCHEM CID:130846
CH$LINK: INCHIKEY FIXDIFPJOFIIEC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 115719
CH$LINK: COMPTOX DTXSID00925385

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$CHROMATOGRAPHY: RETENTION_TIME 0.913 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 188.0912
MS$FOCUSED_ION: PRECURSOR_M/Z 188.0917
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$SPLASH: splash10-0g4r-9200000000-19cf015b0ca6a2bda849
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0321 70 130
  68.0475 90 168
  69.0332 378 707
  72.0077 534 999
  75.019 86 160
  85.0274 470 879
  102.0545 458 856
//