ACCESSION: MSBNK-BGC_Munich-RP020203
RECORD_TITLE: C6-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 202

CH$NAME: C6-homoserine lactone
CH$NAME: N-Hexanoyl-DL-homoserine lactone
CH$NAME: N-(2-oxooxolan-3-yl)hexanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₇NO₃
CH$EXACT_MASS: 199.12084
CH$SMILES: CCCCCC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)
CH$LINK: CAS 147852-83-3
CH$LINK: PUBCHEM CID:3462373
CH$LINK: INCHIKEY ZJFKKPDLNLCPNP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2704180

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$CHROMATOGRAPHY: RETENTION_TIME 3.506 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 200.1277
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1281
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$SPLASH: splash10-00di-9000000000-9dedbb9f45a0f0029850
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.073 46 4
  57.0326 106 10
  70.0646 122 12
  71.0849 8826 911
  74.0229 9674 999
  76.0261 82 8
  79.0541 174 17
  80.0491 38 3
  81.0697 230 23
  82.0529 78 8
  84.0436 2238 231
  85.0282 848 87
  85.1217 54 5
  86.0344 148 15
  99.079 320 33
  100.0393 46 4
  102.0544 914 94
  112.0758 74 7
  171.0889 46 4
//