ACCESSION: MSBNK-BGC_Munich-RP021001
RECORD_TITLE: 3-oxo-C10-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 210

CH$NAME: 3-oxo-C10-homoserine lactone
CH$NAME: N-(3-Oxodecanoyl)-DL-homoserine lactone
CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)decanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₄H₂₃NO₄
CH$EXACT_MASS: 269.16271
CH$SMILES: CCCCCCCC(=O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17)
CH$LINK: PUBCHEM CID:11680589
CH$LINK: INCHIKEY KYGIKEQVUKTKRR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9855317

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$CHROMATOGRAPHY: RETENTION_TIME 4.607 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 270.1696
MS$FOCUSED_ION: PRECURSOR_M/Z 270.17
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$SPLASH: splash10-0fk9-0790000000-13e4f72e356f93cf3bb9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  74.0594 13174 41
  84.0441 1608 5
  98.0599 6674 21
  102.0546 225812 711
  127.1115 3978 12
  169.1217 92574 291
  170.1254 7136 22
  210.1486 480 1
  212.1641 11058 34
  213.167 722 2
  224.1643 6122 19
  225.1672 726 2
  228.1589 6482 20
  229.1638 642 2
  242.1746 33322 105
  252.1589 7444 23
  253.1621 856 2
  270.1696 316938 999
  272.1757 4092 12
//