ACCESSION: MSBNK-BGC_Munich-RP020503
RECORD_TITLE: C12-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 205

CH$NAME: C12-homoserine lactone
CH$NAME: N-Dodecanoyl-DL-homoserine lactone
CH$NAME: N-(2-oxooxolan-3-yl)dodecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₆H₂₉NO₃
CH$EXACT_MASS: 283.21474
CH$SMILES: CCCCCCCCCCCC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)
CH$LINK: CAS 18627-38-8
CH$LINK: PUBCHEM CID:11565426
CH$LINK: INCHIKEY WILLZMOKUUPJSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9740197

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$CHROMATOGRAPHY: RETENTION_TIME 5.799 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 284.2218
MS$FOCUSED_ION: PRECURSOR_M/Z 284.222
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$SPLASH: splash10-00di-9100000000-955e11724690ee0d38a5
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  68.0712 50 2
  70.0652 44 2
  72.0314 40 2
  74.0231 8520 485
  74.0595 17544 999
  76.0263 52 2
  76.2055 42 2
  78.2216 38 2
  81.0693 6522 371
  82.065 92 5
  83.0854 1372 78
  84.044 2064 117
  85.0278 2220 126
  85.063 158 8
  85.101 1840 104
  93.0694 424 24
  94.066 60 3
  94.074 52 2
  95.0853 5640 321
  96.0888 520 29
  97.1003 300 17
  99.1174 154 8
  101.2272 38 2
  102.0549 4092 233
  105.0698 38 2
  109.1014 656 37
  110.104 152 8
  149.0247 68 3
  149.0372 66 3
  166.1701 56 3
  183.1744 248 14
//