ACCESSION: MSBNK-BGC_Munich-RP020802
RECORD_TITLE: 3-oxo-C6-homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; 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 208

CH$NAME: 3-oxo-C6-homoserine lactone
CH$NAME: Autoinducer 1
CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)hexanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₅NO₄
CH$EXACT_MASS: 213.10011
CH$SMILES: CCCC(=O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)
CH$LINK: CAS 81244-91-9
CH$LINK: CHEBI 29640
CH$LINK: KEGG C11839
CH$LINK: LIPIDMAPS LMFA08030003
CH$LINK: PUBCHEM CID:119133
CH$LINK: INCHIKEY YRYOXRMDHALAFL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 106440
CH$LINK: COMPTOX DTXSID20998213

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.750 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 214.1072
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1074
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$SPLASH: splash10-0fk9-9600000000-30c89d983071021b11a0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0448 126 1
  71.0482 123770 999
  84.0438 6452 52
  85.0281 1368 11
  85.0653 142 1
  98.0593 5036 40
  99.0647 206 1
  102.0547 67930 548
  104.0589 472 3
  113.0595 18204 146
  114.0625 1096 8
  126.055 366 2
  154.0863 494 3
  156.1014 1912 15
  157.1051 192 1
  168.1016 2346 18
  169.1047 274 2
  186.1116 1162 9
  196.0967 1432 11
  214.1076 742 5
//