ACCESSION: MSBNK-BGC_Munich-RP020813
RECORD_TITLE: 3-oxo-C6-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
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: 213.1001
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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 2.746 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 212.0937
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0928
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$SPLASH: splash10-0a4i-9000000000-3cea3e7a04cc59be7f86
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0174 56 6
  57.0347 8442 999
  66.0432 36 4
  67.0189 56 6
  67.0554 42 4
  68.051 62 7
  68.9987 444 52
  69.0347 628 74
  70.0067 74 8
  70.0301 172 20
  72.0093 338 39
  78.0113 34 4
  78.0351 56 6
  81.034 36 4
  83.0503 48 5
  84.0084 36 4
  85.0663 1950 230
  87.0451 258 30
  93.0193 32 3
  93.0324 40 4
  94.0297 138 16
  95.0491 44 5
  96.0218 58 6
  96.0446 44 5
  97.0301 76 8
  97.0488 28 3
  98.0008 176 20
  111.0459 230 27
  112.0397 84 9
  168.0771 34 4
  174.0993 32 3
//