ACCESSION: MSBNK-BGC_Munich-RP020501
RECORD_TITLE: C12-homoserine lactone; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-001i-0490000000-9b6114eefe9d7328da6a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  67.0537 568 2
  71.0848 2658 13
  81.0691 1164 6
  83.0851 2104 10
  85.1005 1928 9
  95.0852 3952 20
  97.1009 492 2
  99.1162 288 1
  102.0547 67542 349
  109.1014 2576 13
  110.1049 260 1
  123.1171 394 2
  165.163 474 2
  183.1741 36518 189
  256.227 7262 37
  266.2113 10744 55
  267.2152 1320 6
  284.2222 192948 999
  286.2275 2894 14
//