ACCESSION: MSBNK-BGC_Munich-RP020303
RECORD_TITLE: 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 203

CH$NAME: C8-homoserine lactone
CH$NAME: N-Octanoyl-DL-homoserine lactone
CH$NAME: N-(2-oxooxolan-3-yl)octanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₂₁NO₃
CH$EXACT_MASS: 227.15214
CH$SMILES: CCCCCCCC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)
CH$LINK: CAS 106983-30-6
CH$LINK: PUBCHEM CID:3474204
CH$LINK: INCHIKEY JKEJEOJPJVRHMQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2715466

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$CHROMATOGRAPHY: RETENTION_TIME 4.396 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 228.159
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1594
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$SPLASH: splash10-00di-9000000000-7c01430ed9443f565c63
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  52.0517 64 2
  59.0482 374 13
  59.0609 130 4
  68.025 62 2
  69.033 38 1
  70.0658 106 3
  71.0471 48 1
  71.0849 290 10
  72.044 54 1
  74.0231 21818 786
  74.0594 27724 999
  75.1019 36 1
  76.026 42 1
  79.0543 630 22
  80.049 86 3
  80.0583 78 2
  81.0694 1704 61
  82.0651 100 3
  83.0859 302 10
  84.0436 5020 180
  85.0278 2738 98
  86.037 52 1
  91.0546 74 2
  94.0606 38 1
  94.0773 96 3
  102.0548 3706 133
  109.1015 530 19
  127.1111 184 6
//