ACCESSION: MSBNK-BGC_Munich-RP021702
RECORD_TITLE: 3-hydroxy-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 217

CH$NAME: 3-hydroxy-C12 homoserine lactone
CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)dodecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₆H₂₉NO₄
CH$EXACT_MASS: 299.20966
CH$SMILES: CCCCCCCCCC(O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h13-14,18H,2-12H2,1H3,(H,17,19)
CH$LINK: CAS 182359-60-0
CH$LINK: PUBCHEM CID:11507677
CH$LINK: INCHIKEY RGTXFFYJJNWEPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9682474
CH$LINK: COMPTOX DTXSID60467776

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$CHROMATOGRAPHY: RETENTION_TIME 5.065 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.2164
MS$FOCUSED_ION: PRECURSOR_M/Z 300.2169
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$SPLASH: splash10-0udi-5900000000-b26d8a9695b3fc1bef88
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  57.033 300 1
  59.0482 686 2
  67.0537 3986 15
  71.0484 1586 6
  71.0849 3960 15
  73.0638 776 2
  74.0229 21022 80
  74.0593 70402 270
  79.054 1272 4
  81.0693 12804 49
  82.0736 1140 4
  83.0851 23552 90
  84.0438 13292 51
  85.0281 1650 6
  85.0645 1954 7
  93.0692 3148 12
  95.0852 4506 17
  97.0649 2794 10
  97.1008 15440 59
  99.0807 576 2
  101.0602 262 1
  102.0547 260186 999
  104.0589 676 2
  107.0852 3916 15
  109.1011 776 2
  111.0798 1552 5
  111.1176 940 3
  121.1009 2004 7
  122.1042 290 1
  163.1476 13396 51
  164.1512 1680 6
  181.158 10180 39
  182.1615 1050 4
  198.1848 624 2
  236.2008 458 1
  254.2117 1686 6
  264.1961 2842 10
  282.2064 5906 22
  283.2098 1466 5
  300.2179 458 1
//