ACCESSION: MSBNK-BGC_Munich-RP021803
RECORD_TITLE: 3-hydroxy-C14 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 218

CH$NAME: 3-hydroxy-C14 homoserine lactone
CH$NAME: N-(3-Hydroxytetradecanoyl)-DL-homoserine lactone
CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)tetradecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₃NO₄
CH$EXACT_MASS: 327.24096
CH$SMILES: CCCCCCCCCCCC(O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h15-16,20H,2-14H2,1H3,(H,19,21)
CH$LINK: CAS 172670-99-4
CH$LINK: PUBCHEM CID:11681427
CH$LINK: INCHIKEY IKQUESGRCDRZTI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9856155
CH$LINK: COMPTOX DTXSID30470555

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$CHROMATOGRAPHY: RETENTION_TIME 5.731 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 328.2477
MS$FOCUSED_ION: PRECURSOR_M/Z 328.2482
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$SPLASH: splash10-0ue9-9500000000-010d83566bdb72a6eac5
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  57.0323 102 10
  57.0694 586 58
  70.026 48 4
  75.0195 58 5
  76.0262 82 8
  79.0538 2224 221
  80.0376 46 4
  81.0698 1272 126
  83.0484 356 35
  83.0847 3284 327
  84.0438 4846 482
  85.0072 38 3
  85.0277 670 66
  85.0635 76 7
  85.1015 170 16
  91.0546 224 22
  93.0697 940 93
  94.0735 156 15
  95.0849 952 94
  96.0884 72 7
  97.065 678 67
  97.1012 1140 113
  100.0398 120 11
  102.0545 10024 999
  103.2048 36 3
  104.0573 62 6
  104.0623 84 8
  111.0799 70 6
  111.1167 42 4
  112.04 36 3
  121.1004 128 12
  127.1112 54 5
  185.1336 48 4
  199.1638 38 3
  209.1857 70 6
//