ACCESSION: MSBNK-BGC_Munich-RP021013
RECORD_TITLE: 3-oxo-C10-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.591 min
AC$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$SPLASH: splash10-0a4i-9100000000-e37be6c29a147a977935
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  52.0189 82 4
  57.0346 19752 999
  67.0196 136 6
  68.0143 154 7
  68.0502 120 6
  68.9982 1340 67
  69.0346 1576 79
  70.0059 202 10
  70.0299 506 25
  71.0139 108 5
  71.0508 158 7
  72.0089 848 42
  72.0459 58 2
  79.0193 72 3
  80.0253 52 2
  80.0501 46 2
  81.0349 280 14
  83.0126 48 2
  84.0202 58 2
  84.046 954 48
  93.033 38 1
  94.0306 300 15
  96.0212 30 1
  96.0452 76 3
  97.0487 32 1
  98.0012 304 15
  98.0255 74 3
  98.0691 32 1
  106.0419 30 1
  112.041 584 29
  121.0545 32 1
  123.0311 32 1
  125.0962 86 4
  126.0193 52 2
  139.1117 70 3
  141.1287 662 33
  143.1082 284 14
  150.0228 40 2
  152.0341 32 1
  167.1079 1350 68
  168.1118 46 2
  190.0876 38 1
  192.1405 40 2
  195.1404 72 3
  202.122 30 1
  220.1348 592 29
  221.1401 42 2
  222.1151 114 5
  223.1222 62 3
  236.079 32 1
  250.145 176 8
  268.1552 66 3
//