ACCESSION: MSBNK-BGC_Munich-RP021203
RECORD_TITLE: 3-oxo-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 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: 325.22531
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 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$CHROMATOGRAPHY: RETENTION_TIME 5.928 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.2322
MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326
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$SPLASH: splash10-00di-9100000000-433390201c4fca5a4b1b
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  47.0237 66 2
  50.0151 36 1
  51.1743 56 2
  52.0754 74 2
  54.1282 90 3
  65.038 218 8
  65.1775 38 1
  68.9965 996 37
  70.0979 40 1
  71.012 7520 280
  71.0848 10600 395
  73.0644 36 1
  74.023 9568 356
  74.0593 26788 999
  75.0913 36 1
  77.0261 126 4
  79.0536 362 13
  81.0331 570 21
  83.0486 328 12
  83.0851 2002 74
  84.0438 4102 152
  85.0279 1022 38
  85.0649 266 9
  85.1006 2954 110
  87.0446 50 1
  91.0536 66 2
  93.0702 186 6
  93.0994 38 1
  95.0852 4182 155
  96.0535 48 1
  96.0895 170 6
  97.064 126 4
  97.1012 402 14
  98.0594 624 23
  99.0436 298 11
  99.0785 62 2
  99.1173 128 4
  102.0547 7006 261
  105.0662 70 2
  109.0644 52 1
  109.1007 908 33
  110.1058 148 5
  113.0582 272 10
  123.1125 54 2
  127.0745 110 4
  139.1131 64 2
  141.0884 132 4
  155.1075 54 2
  156.1118 40 1
  161.2273 46 1
  162.1004 82 3
  163.1439 100 3
  165.1919 44 1
  167.0141 40 1
  169.1218 38 1
  177.0314 38 1
  182.0481 40 1
  183.1391 40 1
  183.1748 222 8
  186.2216 266 9
  225.1838 4090 152
  226.1884 678 25
  243.1945 48 1
//