ACCESSION: MSBNK-BGC_Munich-RP016212
RECORD_TITLE: Lipoic acid reduced; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 162

CH$NAME: Lipoic acid reduced
CH$NAME: Dihydrolipoic acid
CH$NAME: 6,8-bis(sulfanyl)octanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₁₆O₂S₂
CH$EXACT_MASS: 208.0592
CH$SMILES: OC(=O)CCCCC(S)CCS
CH$IUPAC: InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)
CH$LINK: CAS 462-20-4
CH$LINK: CHEBI 18047
CH$LINK: KEGG C02147
CH$LINK: PUBCHEM CID:421
CH$LINK: INCHIKEY IZFHEQBZOYJLPK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 408

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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 4.395 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 207.0525
MS$FOCUSED_ION: PRECURSOR_M/Z 207.0519
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$SPLASH: splash10-00di-1900000000-832657635f2c81515eac
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.0139 142 90
  67.0555 66 41
  95.0872 38 24
  129.0743 388 246
  139.0775 242 153
  173.0656 1570 999
  207.0521 34 21
//