ACCESSION: MSBNK-BGC_Munich-RP021703
RECORD_TITLE: 3-hydroxy-C12 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 217

CH$NAME: 3-hydroxy-C12 homoserine lactone
CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)dodecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₆H₂₉NO₄
CH$EXACT_MASS: 299.20966
CH$SMILES: CCCCCCCCCC(O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h13-14,18H,2-12H2,1H3,(H,17,19)
CH$LINK: CAS 182359-60-0
CH$LINK: PUBCHEM CID:11507677
CH$LINK: INCHIKEY RGTXFFYJJNWEPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9682474
CH$LINK: COMPTOX DTXSID60467776

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$CHROMATOGRAPHY: RETENTION_TIME 5.065 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.2164
MS$FOCUSED_ION: PRECURSOR_M/Z 300.2169
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$SPLASH: splash10-00di-9100000000-19af2da19142f747a8ce
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  57.033 338 4
  59.0482 456 6
  67.0536 11130 148
  69.0692 31794 423
  71.0483 372 4
  71.085 1668 22
  72.008 240 3
  72.2086 112 1
  73.0642 658 8
  74.023 71062 947
  74.0593 74946 999
  76.0271 136 1
  77.0381 846 11
  79.0538 11976 159
  81.0696 11084 147
  82.0735 366 4
  83.0488 1162 15
  83.0852 21400 285
  84.044 26092 347
  85.028 5398 71
  85.0641 666 8
  87.0439 88 1
  87.0799 246 3
  91.0538 1210 16
  92.0574 84 1
  93.0696 4760 63
  94.0734 394 5
  95.0477 378 5
  95.0853 5038 67
  96.0799 132 1
  97.0644 3492 46
  97.101 5084 67
  98.0578 86 1
  98.0685 198 2
  99.0808 126 1
  100.0395 196 2
  102.0547 34832 464
  104.0587 242 3
  105.0448 156 2
  105.0695 212 2
  107.0849 2654 35
  108.0886 298 3
  109.0651 200 2
  109.1008 554 7
  111.0814 502 6
  111.1162 210 2
  121.1005 1346 17
  122.1046 94 1
  163.1493 126 1
  181.1568 90 1
//