ACCESSION: MSBNK-BGC_Munich-RP020902
RECORD_TITLE: 3-oxo-C8-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 209

CH$NAME: 3-oxo-C8-homoserine lactone
CH$NAME: N-(3X-Oxooctanoyl)-DL-homoserine lactone
CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)octanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₁₉NO₄
CH$EXACT_MASS: 241.13141
CH$SMILES: CCCCCC(=O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)
CH$LINK: CAS 147795-39-9
CH$LINK: PUBCHEM CID:4476497
CH$LINK: INCHIKEY FXCMGCFNLNFLSH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3674677
CH$LINK: COMPTOX DTXSID80403631

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$CHROMATOGRAPHY: RETENTION_TIME 3.788 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 242.1382
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1387
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$SPLASH: splash10-0uka-9600000000-3c9fb0fb7c7c744e918b
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  67.0538 424 4
  68.049 274 2
  68.9968 466 4
  69.0694 342 3
  70.0287 452 4
  74.023 7362 78
  74.0593 74918 796
  81.0338 194 2
  81.0692 326 3
  84.044 5472 58
  85.0279 1046 11
  94.0403 100 1
  95.0849 574 6
  97.0639 112 1
  98.0599 8340 88
  99.0802 65100 692
  102.0547 93924 999
  127.058 156 1
  141.0901 15766 167
  142.0946 1662 17
  172.1317 162 1
  182.1172 1076 11
  184.1327 5100 54
  185.1373 566 6
  196.1321 3094 32
  197.1356 320 3
  200.0547 108 1
  200.1274 556 5
  214.1434 1412 15
  224.1283 1128 11
  242.1389 1388 14
//