ACCESSION: MSBNK-BGC_Munich-RP021403
RECORD_TITLE: 3-hydroxy-C6-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 214

CH$NAME: 3-hydroxy-C6-homoserine lactone
CH$NAME: 3OH-C6-HSL RS/RS
CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)hexanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₇NO₄
CH$EXACT_MASS: 215.11576
CH$SMILES: CCCC(O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C10H17NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h7-8,12H,2-6H2,1H3,(H,11,13)
CH$LINK: CAS 192883-16-2
CH$LINK: PUBCHEM CID:11579405
CH$LINK: INCHIKEY CRCIHGGZGGATGM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9754171

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$CHROMATOGRAPHY: RETENTION_TIME 2.644 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 102.0545
MS$FOCUSED_ION: PRECURSOR_M/Z 216.123
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$SPLASH: splash10-00di-9100000000-cd3fb9cc5d5286400a6e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  54.0463 36 2
  55.0166 334 25
  55.0753 122 9
  61.016 78 5
  67.0175 44 3
  68.0579 52 3
  71.0476 66 4
  72.0073 148 11
  73.0639 3464 259
  74.0593 13344 999
  75.0435 56 4
  76.0261 40 2
  76.0633 42 3
  79.0537 274 20
  84.0438 5484 410
  85.0279 1832 137
  95.0492 38 2
  96.0805 46 3
  97.0652 158 11
  102.0547 3380 253
  104.059 36 2
//