ACCESSION: MSBNK-BGC_Munich-RP020903
RECORD_TITLE: 3-oxo-C8-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 209

CH$NAME: 3-oxo-C8-homoserine lactone
CH$NAME: N-(3X-Oxooctanoyl)-DL-homoserine lactone
CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)octanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₁₉NO₄
CH$EXACT_MASS: 241.13141
CH$SMILES: CCCCCC(=O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)
CH$LINK: CAS 147795-39-9
CH$LINK: PUBCHEM CID:4476497
CH$LINK: INCHIKEY FXCMGCFNLNFLSH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3674677
CH$LINK: COMPTOX DTXSID80403631

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$CHROMATOGRAPHY: RETENTION_TIME 3.788 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 242.1382
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1387
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$SPLASH: splash10-00di-9000000000-1c1225c13ad79c52c8a4
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  52.0762 64 1
  55.0163 104 2
  55.0537 394 9
  57.0325 794 20
  67.0173 106 2
  68.9966 4528 114
  69.0695 612 15
  70.0282 964 24
  70.1232 62 1
  71.0122 7340 186
  71.0849 39364 999
  73.0276 156 3
  74.0231 26508 672
  74.0594 32700 829
  75.0194 96 2
  75.0557 144 3
  76.0269 114 2
  79.0536 216 5
  81.0324 602 15
  81.0697 690 17
  83.0479 138 3
  83.0862 128 3
  84.0441 6930 175
  85.0285 2026 51
  86.0479 72 1
  91.0544 74 1
  93.0702 250 6
  95.0488 122 3
  95.085 1080 27
  97.0611 92 2
  98.0604 732 18
  98.0959 44 1
  99.0438 1070 27
  99.08 2672 67
  102.0545 6748 171
  113.0599 230 5
  139.1474 46 1
  141.0904 1282 32
  142.0241 48 1
  142.0956 92 2
//