ACCESSION: MSBNK-BGC_Munich-RP021103
RECORD_TITLE: 3-oxo-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 211

CH$NAME: 3-oxo-C12 homoserine lactone
CH$NAME: PA Autoinducer
CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₆H₂₇NO₄
CH$EXACT_MASS: 297.19401
CH$SMILES: CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)
CH$LINK: CAS 168982-69-2
CH$LINK: CHEBI 29639
CH$LINK: KEGG C11840
CH$LINK: PUBCHEM CID:127864
CH$LINK: INCHIKEY PHSRRHGYXQCRPU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 113405
CH$LINK: COMPTOX DTXSID00934614

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$CHROMATOGRAPHY: RETENTION_TIME 5.277 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 298.2009
MS$FOCUSED_ION: PRECURSOR_M/Z 298.2013
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$SPLASH: splash10-0ffa-9300000000-45561d14b4c162ee9f9d
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  46.0289 38 1
  51.1981 36 1
  55.0168 188 9
  59.0475 94 4
  64.0509 48 2
  66.1274 38 1
  67.9888 36 1
  71.0117 20238 999
  73.0278 368 18
  73.0644 134 6
  75.019 102 5
  79.9889 50 2
  80.0004 74 3
  81.0328 1012 49
  81.0691 16152 797
  83.0338 74 3
  83.0482 516 25
  83.0848 1030 50
  84.0438 12088 596
  85.0277 2816 139
  85.1006 11944 589
  87.023 62 3
  87.042 124 6
  87.0793 58 2
  91.054 282 13
  93.0694 674 33
  95.085 10276 507
  96.0523 66 3
  97.0643 294 14
  97.1003 252 12
  98.06 1382 68
  99.0438 1100 54
  99.0555 60 2
  102.0545 17186 848
  104.0574 58 2
  105.0692 166 8
  105.1634 74 3
  107.0849 98 4
  109.0649 80 3
  109.1009 196 9
  110.1044 100 4
  111.0427 82 4
  111.0814 78 3
  111.1172 56 2
  113.0587 1184 58
  114.0663 48 2
  117.055 64 3
  119.0848 120 5
  121.1009 70 3
  127.0746 196 9
  137.0934 68 3
  140.0355 44 2
  141.091 76 3
  152.0825 42 2
  155.0607 56 2
  155.1058 38 1
  155.1417 260 12
  161.1317 78 3
  165.0317 80 3
  169.0836 36 1
  182.2021 48 2
  184.0102 38 1
  191.0884 36 1
  197.1534 6494 320
  198.1564 748 36
  198.174 80 3
  206.0369 48 2
  206.2048 48 2
  241.0224 64 3
  252.0272 38 1
//