ACCESSION: MSBNK-BGC_Munich-RP021002
RECORD_TITLE: 3-oxo-C10-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 210

CH$NAME: 3-oxo-C10-homoserine lactone
CH$NAME: N-(3-Oxodecanoyl)-DL-homoserine lactone
CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)decanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₄H₂₃NO₄
CH$EXACT_MASS: 269.16271
CH$SMILES: CCCCCCCC(=O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17)
CH$LINK: PUBCHEM CID:11680589
CH$LINK: INCHIKEY KYGIKEQVUKTKRR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9855317

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$CHROMATOGRAPHY: RETENTION_TIME 4.607 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 270.1696
MS$FOCUSED_ION: PRECURSOR_M/Z 270.17
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$SPLASH: splash10-0uxr-1900000000-47d0f105898ae1de7121
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  59.0479 450 2
  67.0536 5602 32
  68.9965 352 2
  69.07 246 1
  70.0283 766 4
  71.012 3660 21
  71.0483 332 1
  81.0331 288 1
  83.0485 176 1
  83.0849 850 4
  84.0439 8010 46
  85.0279 1216 7
  85.064 300 1
  97.1009 214 1
  98.0598 17796 103
  99.0442 486 2
  99.0786 180 1
  102.0546 171962 999
  109.1011 4626 26
  113.0597 630 3
  123.1164 190 1
  126.0541 494 2
  127.1114 23288 135
  169.1217 102804 597
  170.1251 9516 55
  200.1642 602 3
  210.1484 1848 10
  212.1641 9876 57
  213.1666 746 4
  224.1649 4016 23
  225.1684 460 2
  228.1599 1782 10
  242.1754 1678 9
  252.1591 2058 11
  270.1699 2680 15
//