ACCESSION: MSBNK-BGC_Munich-RP021613
RECORD_TITLE: 3-hydroxy-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 216

CH$NAME: 3-hydroxy-C10-homoserine lactone
CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)decanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₄H₂₅NO₄
CH$EXACT_MASS: 271.1784
CH$SMILES: CCCCCCCC(O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C14H25NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h11-12,16H,2-10H2,1H3,(H,15,17)
CH$LINK: CAS 192883-12-8
CH$LINK: PUBCHEM CID:11521893
CH$LINK: INCHIKEY DOICJCCMIBBSOO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9696680

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$CHROMATOGRAPHY: RETENTION_TIME 4.381 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 270.1711
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1711
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$SPLASH: splash10-001i-9100000000-08bc147937361e350d69
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0346 810 88
  58.0296 58 6
  59.0134 42 4
  68.0146 404 44
  69.0348 1154 126
  70.0042 68 7
  70.0293 154 16
  71.0139 184 20
  71.0503 72 7
  81.0344 86 9
  84.0457 9106 999
  85.05 242 26
  97.0297 356 39
  112.0407 2138 234
  113.0479 66 7
  114.0204 46 5
  142.0523 76 8
  195.0696 42 4
//