ACCESSION: MSBNK-BGC_Munich-RP020302
RECORD_TITLE: C8-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 203

CH$NAME: C8-homoserine lactone
CH$NAME: N-Octanoyl-DL-homoserine lactone
CH$NAME: N-(2-oxooxolan-3-yl)octanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₂₁NO₃
CH$EXACT_MASS: 227.15214
CH$SMILES: CCCCCCCC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)
CH$LINK: CAS 106983-30-6
CH$LINK: PUBCHEM CID:3474204
CH$LINK: INCHIKEY JKEJEOJPJVRHMQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2715466

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$CHROMATOGRAPHY: RETENTION_TIME 4.396 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 228.159
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1594
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$SPLASH: splash10-0udi-1900000000-4d00644d9beaca8d00f1
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  48.175 108 1
  59.0484 1334 15
  61.0651 154 1
  69.0693 406 4
  71.0482 538 6
  71.0849 598 6
  74.0231 7752 90
  80.0829 116 1
  81.0696 1100 12
  83.0852 2738 31
  84.0441 4596 53
  85.028 5292 61
  85.0645 802 9
  86.0716 112 1
  100.0392 158 1
  100.0764 136 1
  102.0548 85518 999
  104.0578 216 2
  109.101 13378 156
  110.1049 916 10
  120.0666 104 1
  126.1287 120 1
  127.1116 16920 197
  128.0698 88 1
  140.0719 234 2
  152.1397 108 1
  200.1654 368 4
  210.1488 8794 102
  211.152 1030 12
  228.1603 724 8
//