ACCESSION: MSBNK-BGC_Munich-RP020913
RECORD_TITLE: 3-oxo-C8-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 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: 241.1314
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.786 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 240.1247
MS$FOCUSED_ION: PRECURSOR_M/Z 240.1241
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$SPLASH: splash10-0a4i-9000000000-28eec7c56f6d87b78587
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  57.0346 13262 999
  66.0352 64 4
  67.0196 44 3
  68.0511 80 6
  68.9981 980 73
  69.0346 854 64
  70.0298 360 27
  71.0504 180 13
  72.0091 1140 85
  78.0104 44 3
  80.0261 44 3
  83.0499 56 4
  84.0463 400 30
  85.0656 534 40
  94.0296 132 9
  95.014 44 3
  95.0505 134 10
  95.0872 98 7
  96.0085 68 5
  96.045 38 2
  97.014 36 2
  97.03 152 11
  98.0009 254 19
  98.0246 64 4
  109.0274 32 2
  112.0403 222 16
  113.0356 36 2
  113.0981 594 44
  115.0771 124 9
  124.04 28 2
  139.0774 322 24
  139.1116 46 3
  152.037 42 3
  192.1032 346 26
  193.1086 32 2
  195.0913 52 3
  196.0601 34 2
  233.1164 28 2
//