ACCESSION: MSBNK-BGC_Munich-RP020812
RECORD_TITLE: 3-oxo-C6-homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.746 min
AC$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$SPLASH: splash10-000i-9010000000-7d740f21522592daa2c6
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  52.0193 72 2
  54.0348 46 1
  57.0348 3884 150
  69.0341 42 1
  70.0297 826 31
  71.0345 30 1
  72.0093 134 5
  82.0303 266 10
  85.0661 25848 999
  87.0453 10294 397
  95.0384 254 9
  97.0651 50 1
  98.0247 58 2
  99.045 54 2
  99.0652 28 1
  100.04 98 3
  109.0661 28 1
  111.0458 378 14
  112.0407 260 10
  125.0964 28 1
  126.02 412 15
  128.072 36 1
  138.0931 204 7
  142.0529 202 7
  164.0733 704 27
  165.0764 66 2
  166.0519 46 1
  167.0591 122 4
  167.0718 106 4
  176.0704 30 1
  185.0929 34 1
  194.0833 138 5
  212.094 7038 272
//