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MassBank Record: BML01301

DL-Thioctic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01301
RECORD_TITLE: DL-Thioctic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.890

CH$NAME: DL-Thioctic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H14O2S2
CH$EXACT_MASS: 206.043522
CH$SMILES: C1CSSC1CCCCC(=O)O
CH$IUPAC: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
CH$LINK: CAS 62-46-4
CH$LINK: CHEMSPIDER 841
CH$LINK: PUBCHEM CID:864
CH$LINK: INCHIKEY AGBQKNBQESQNJD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7025508

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.545
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 171
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0362
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0900000000-a63d20eabcc307a6a273
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  127.0587 2229 244
  127.0911 105 11
  127.1125 31 3
  127.1636 32 3
  137.0625 74 8
  139.0747 222 24
  141.0919 95 10
  159.0486 317 35
  171.0483 9141 999
  171.0854 329 36
  171.1128 97 11
  171.1311 32 3
  171.1415 62 7
  171.1698 131 14
  171.1898 20 2
  171.2329 34 4
  171.292 23 3
  171.3359 43 5
  171.359 27 3
  171.3922 20 2
  171.4004 24 3
  171.4141 21 2
  171.47 23 3
  171.5765 28 3
  171.6276 22 2
  171.8573 22 2
  205.036 196 21
//

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