ACCESSION: MSBNK-BGC_Munich-RP021602
RECORD_TITLE: 3-hydroxy-C10-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.384 min
AC$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$SPLASH: splash10-0udi-3900000000-ec0da762915e3ebac0be
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.0174 306 1
  59.0479 458 1
  71.0485 3758 13
  71.0848 366 1
  73.0651 600 2
  74.023 27602 98
  80.0574 358 1
  81.0693 5944 21
  82.0731 310 1
  83.0486 1378 4
  83.0848 17100 61
  84.0438 18518 66
  85.028 2510 8
  85.0653 592 2
  87.0794 288 1
  91.054 296 1
  93.0696 7518 26
  94.0729 596 2
  95.085 4194 14
  96.0884 304 1
  97.0644 10328 36
  98.0679 660 2
  102.0545 279946 999
  104.0588 752 2
  107.0853 5178 18
  109.101 1846 6
  111.0809 1144 4
  111.1164 1774 6
  125.1315 564 2
  135.1162 6546 23
  136.1204 420 1
  153.1265 7650 27
  154.1307 864 3
  170.1525 606 2
  208.1697 374 1
  226.1789 1292 4
  236.1638 2554 9
  237.1679 432 1
  254.1747 4308 15
  255.1783 610 2
  272.1845 498 1
//