ACCESSION: MSBNK-BGC_Munich-RP021502
RECORD_TITLE: 3-hydroxy-C8-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 215

CH$NAME: 3-hydroxy-C8-homoserine lactone
CH$NAME: 3-hydroxy-N-(2-oxooxolan-3-yl)octanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₂₁NO₄
CH$EXACT_MASS: 243.14706
CH$SMILES: CCCCCC(O)CC(=O)NC1CCOC1=O
CH$IUPAC: InChI=1S/C12H21NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h9-10,14H,2-8H2,1H3,(H,13,15)
CH$LINK: CAS 853799-77-6
CH$LINK: PUBCHEM CID:11586792
CH$LINK: INCHIKEY XCZVBYOXRSFQBH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9761556
CH$LINK: COMPTOX DTXSID20469014

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$CHROMATOGRAPHY: RETENTION_TIME 3.575 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 244.1538
MS$FOCUSED_ION: PRECURSOR_M/Z 244.1543
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$SPLASH: splash10-0udi-4900000000-10b210a978d38f9452bd
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.0162 928 3
  59.0474 1030 3
  69.0324 5738 21
  75.0557 468 1
  80.0575 414 1
  83.0486 2438 8
  83.0848 30066 110
  84.0436 21884 80
  85.0274 2708 9
  85.0646 322 1
  97.1007 70036 256
  101.0954 634 2
  102.0545 272666 999
  107.0855 4520 16
  125.096 9256 33
  126.0999 684 2
  142.1213 306 1
  180.1374 296 1
  198.1492 1102 4
  208.133 1518 5
  226.1432 2408 8
  227.1465 354 1
  244.1531 350 1
//