ACCESSION: MSBNK-BGC_Munich-RP021601
RECORD_TITLE: 3-hydroxy-C10-homoserine lactone; LC-ESI-QTOF; MS2; CE: 10; 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 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$EXACT_MASS: 271.17836
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.384 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 272.1848
MS$FOCUSED_ION: PRECURSOR_M/Z 272.1856
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$SPLASH: splash10-0udi-0950000000-48147591e3daeb17f9e2
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  69.0694 3404 7
  74.023 4978 10
  74.0593 16312 35
  81.0699 524 1
  83.0853 1286 2
  84.0439 3880 8
  85.0278 742 1
  93.069 540 1
  95.0849 618 1
  97.0644 1306 2
  102.0545 455592 999
  107.0863 560 1
  135.1161 1718 3
  153.1267 6950 15
  154.13 640 1
  214.1807 480 1
  226.1792 1502 3
  236.1637 1018 2
  244.1904 670 1
  254.1744 77374 169
  255.1777 10284 22
  256.1806 608 1
  272.1849 173340 380
  274.1908 2408 5
//