ACCESSION: MSBNK-BGC_Munich-RP021003
RECORD_TITLE: 3-oxo-C10-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.607 min
AC$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$SPLASH: splash10-00di-9100000000-8c60b43fac0beb88748c
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  45.0911 66 1
  53.0382 138 2
  59.0483 490 8
  68.9965 5456 90
  69.0328 360 5
  69.0694 1674 27
  71.0121 18600 308
  71.0485 1380 22
  74.0231 39774 659
  74.0595 60212 999
  81.0326 894 14
  81.0693 4512 74
  82.0649 76 1
  82.0729 320 5
  83.0491 518 8
  83.0852 1378 22
  84.0438 12184 202
  85.0282 3474 57
  85.0639 448 7
  91.0545 124 2
  95.0479 192 3
  97.0636 140 2
  97.1004 70 1
  98.0606 856 14
  99.0437 1432 23
  99.0631 88 1
  102.0546 14804 245
  104.0577 112 1
  105.0689 92 1
  109.1007 1228 20
  110.1048 156 2
  111.0451 66 1
  111.0803 64 1
  113.0596 1078 17
  127.1108 312 5
  169.1221 4980 82
  170.126 438 7
  210.1485 62 1
//