MassBank Record: RP016212



 Lipoic acid reduced; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //