ACCESSION: MSBNK-BGC_Munich-RP021603
RECORD_TITLE: 3-hydroxy-C10-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 216

CH$NAME: 3-hydroxy-C10-homoserine lactone
CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)decanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₄H₂₅NO₄
CH$EXACT_MASS: 271.17836
CH$SMILES: CCCCCCCC(O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C14H25NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h11-12,16H,2-10H2,1H3,(H,15,17)
CH$LINK: CAS 192883-12-8
CH$LINK: PUBCHEM CID:11521893
CH$LINK: INCHIKEY DOICJCCMIBBSOO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9696680

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$CHROMATOGRAPHY: RETENTION_TIME 4.384 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 272.1848
MS$FOCUSED_ION: PRECURSOR_M/Z 272.1856
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$SPLASH: splash10-00di-9100000000-ba94f0a0f409fd8a0ba8
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  49.0072 100 1
  53.0382 406 5
  57.0325 872 10
  59.0486 654 8
  65.038 566 7
  67.0536 18702 234
  71.0485 1776 22
  71.0849 474 5
  72.0082 332 4
  73.0638 1034 12
  74.023 79796 999
  74.0594 69398 868
  79.0537 12470 156
  80.0576 786 9
  81.0694 6600 82
  82.0282 124 1
  83.0484 2102 26
  83.0851 13810 172
  84.0438 25446 318
  85.0279 5722 71
  85.0643 306 3
  87.0439 116 1
  91.0539 2002 25
  93.0694 8636 108
  95.049 670 8
  95.085 2116 26
  96.0886 142 1
  97.0644 5332 66
  100.0397 220 2
  102.0545 26600 333
  104.0573 144 1
  105.0444 166 2
  105.0706 408 5
  107.0854 3404 42
  109.1009 590 7
  111.0804 386 4
  111.1167 120 1
  135.1161 438 5
  153.1269 86 1
//