ACCESSION: MSBNK-BGC_Munich-RP020502
RECORD_TITLE: C12-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.799 min
AC$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$SPLASH: splash10-0f8j-9810000000-f9c6fb6490b95e50f527
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  58.0521 78 1
  68.2014 46 1
  75.0187 70 1
  76.0636 210 5
  79.0538 182 4
  80.214 42 1
  81.0695 11260 275
  82.0733 432 10
  83.0849 12816 313
  84.0442 1378 33
  85.1007 24730 604
  89.1204 48 1
  92.0209 52 1
  93.069 42 1
  94.0769 54 1
  95.0852 23894 583
  97.1011 2778 67
  99.0788 160 3
  99.1165 1478 36
  101.0943 118 2
  102.0548 40874 999
  104.0612 208 5
  104.1405 56 1
  109.101 8248 201
  110.105 694 16
  113.1333 324 7
  114.0553 128 3
  119.0608 68 1
  122.037 46 1
  123.1166 1042 25
  124.0893 132 3
  127.0984 58 1
  128.0699 60 1
  129.2096 48 1
  131.0248 54 1
  136.1906 56 1
  138.2195 48 1
  141.0696 98 2
  143.0336 46 1
  147.08 46 1
  147.1139 78 1
  149.0217 70 1
  158.0363 56 1
  160.0338 42 1
  164.0612 58 1
  165.1634 1298 31
  166.1674 342 8
  170.1552 64 1
  183.1739 17108 418
  222.1992 66 1
  228.1242 50 1
  237.2071 44 1
  238.118 56 1
  245.1375 44 1
  251.1258 48 1
  256.2278 328 8
  258.1979 102 2
  266.2112 7440 181
  267.1934 122 2
  267.2155 1280 31
  268.2143 78 1
  281.1971 66 1
  284.223 1114 27
//