ACCESSION: MSBNK-BGC_Munich-RP021012
RECORD_TITLE: 3-oxo-C10-homoserine lactone; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
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: 269.1627
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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 4.591 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 268.1558
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1554
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$SPLASH: splash10-014i-0290000000-5ef368d26f8d09d15228
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  52.0193 64 1
  57.0347 1738 31
  69.0334 102 1
  70.0299 1328 23
  72.0095 210 3
  81.0343 56 1
  82.0299 438 7
  84.0089 60 1
  84.0459 96 1
  95.0383 394 7
  112.0406 788 14
  113.0978 60 1
  125.0967 60 1
  126.0205 1816 32
  141.1293 2858 51
  142.0517 708 12
  143.1086 4428 79
  153.1295 94 1
  167.1086 296 5
  168.1128 84 1
  176.1454 136 2
  194.156 2438 43
  195.1596 168 3
  206.1566 838 15
  207.1591 78 1
  220.135 872 15
  223.1353 134 2
  224.1655 86 1
  238.1459 156 2
  250.145 238 4
  255.1135 58 1
  268.1561 55514 999
//