ACCESSION: MSBNK-BGC_Munich-RP021213
RECORD_TITLE: 3-oxo-C14 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 212

CH$NAME: 3-oxo-C14 homoserine lactone
CH$NAME: N-(3-Oxotetradecanoyl)-DL-homoserine lactone
CH$NAME: 3-oxo-N-(2-oxooxolan-3-yl)tetradecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₁NO₄
CH$EXACT_MASS: 325.2253
CH$SMILES: CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h16H,2-14H2,1H3,(H,19,21)
CH$LINK: CAS 177158-19-9
CH$LINK: PUBCHEM CID:11688418
CH$LINK: INCHIKEY YQFJJDSGBAAUPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9863145

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$CHROMATOGRAPHY: RETENTION_TIME 5.901 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 324.2173
MS$FOCUSED_ION: PRECURSOR_M/Z 324.218
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$SPLASH: splash10-0a4i-9421000000-017d501263a68c40b2ef
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  57.0346 4526 999
  68.9977 220 48
  69.0342 400 88
  70.0295 182 40
  71.0501 46 10
  72.0089 196 43
  81.0221 34 7
  81.034 40 8
  83.0143 118 26
  84.045 204 45
  94.0296 134 29
  112.0407 528 116
  122.0229 52 11
  140.0343 34 7
  142.0498 50 11
  149.0477 36 7
  179.1445 54 11
  181.1606 118 26
  196.0641 32 7
  197.1917 998 220
  198.1971 178 39
  199.1715 916 202
  223.172 590 130
  223.2071 104 22
  224.1752 46 10
  234.195 42 9
  249.2062 44 9
  250.2182 78 17
  251.204 66 14
  276.1975 616 135
  277.2022 36 7
  278.1765 32 7
  279.1838 72 15
  306.2064 288 63
  324.2178 490 108
//