ACCESSION: MSBNK-BGC_Munich-RP021802
RECORD_TITLE: 3-hydroxy-C14 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.731 min
AC$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$SPLASH: splash10-0udi-1900000000-23f306718a9c6f1e71b2
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  61.1829 56 1
  67.0543 458 8
  71.0246 82 1
  75.0554 90 1
  83.0481 136 2
  83.0851 1978 38
  85.0271 424 8
  85.064 284 5
  85.1007 356 6
  86.0717 62 1
  87.0801 180 3
  87.1615 70 1
  89.084 78 1
  91.0549 146 2
  93.0699 182 3
  95.0851 822 16
  97.0645 302 5
  97.1005 1406 27
  99.0807 190 3
  101.0586 66 1
  101.0958 106 2
  102.0545 51314 999
  104.0577 172 3
  107.0862 228 4
  109.1017 588 11
  109.1594 64 1
  110.105 228 4
  111.0806 182 3
  111.1165 580 11
  113.0945 88 1
  115.0722 92 1
  121.1007 444 8
  122.1056 116 2
  123.1167 126 2
  124.1707 64 1
  125.0969 56 1
  125.132 152 2
  127.1088 142 2
  132.1137 60 1
  135.1157 294 5
  137.1311 78 1
  139.1124 100 1
  144.066 86 1
  149.1329 358 6
  151.1438 128 2
  153.1584 56 1
  167.1808 112 2
  188.0962 54 1
  191.1788 3300 64
  192.1815 538 10
  209.1897 3108 60
  210.1928 456 8
  226.1425 58 1
  226.2162 368 7
  227.1297 68 1
  238.2138 62 1
  264.233 244 4
  268.225 140 2
  276.1116 90 1
  282.2436 440 8
  282.267 68 1
  292.2268 756 14
  293.2315 178 3
  310.2369 3020 58
  311.2425 668 13
  312.2469 90 1
//