ACCESSION: MSBNK-BGC_Munich-RP020202
RECORD_TITLE: C6-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 202

CH$NAME: C6-homoserine lactone
CH$NAME: N-Hexanoyl-DL-homoserine lactone
CH$NAME: N-(2-oxooxolan-3-yl)hexanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₇NO₃
CH$EXACT_MASS: 199.12084
CH$SMILES: CCCCCC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)
CH$LINK: CAS 147852-83-3
CH$LINK: PUBCHEM CID:3462373
CH$LINK: INCHIKEY ZJFKKPDLNLCPNP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2704180

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$CHROMATOGRAPHY: RETENTION_TIME 3.506 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 200.1277
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1281
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$SPLASH: splash10-0fka-9300000000-dca4063937a6e8925f87
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  62.1305 78 1
  69.091 70 1
  70.0418 84 1
  74.0593 63674 999
  81.0691 1074 16
  84.0438 4130 64
  85.0279 4432 69
  96.0409 90 1
  98.0955 292 4
  99.0802 48324 758
  102.0548 41948 658
  104.0583 226 3
  117.0907 134 2
  152.1405 74 1
  172.1322 236 3
  182.1176 4042 63
  183.12 562 8
  200.1277 250 3
//