ACCESSION: MSBNK-BAFG-CSL23111016145
RECORD_TITLE: Thiamine Disulfide; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Thiamine Disulfide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C24H34N8O4S2
CH$EXACT_MASS: 562.2144
CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C
CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
CH$LINK: CAS 67-16-3
CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.48 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 563.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-2900000000-d00b7e19c0dbaac24886
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.0331 4.6 31
  54.0328 7.8 53
  55.0407 13.9 94
  66.0327 6 40
  69.0436 12.1 82
  80.0486 1.5 10
  81.0439 27 184
  82.0516 35.1 239
  83.059 5.5 37
  85.0638 1.6 10
  93.0444 7 47
  95.0597 1.9 12
  96.055 7.6 51
  102.0353 1.7 11
  107.0595 14.5 98
  108.0547 4.4 30
  109.0631 2.5 17
  110.0706 107.1 730
  112.0212 1.9 12
  113.029 4.8 32
  114.0359 2.3 15
  115.0217 2.1 14
  122.0703 26 177
  123.0784 146.5 999
  124.0862 70.6 481
  126.036 5.7 38
  134.0701 2 13
  135.0659 1.8 12
  137.0812 7.2 49
  139.0973 2.3 15
  144.0472 25.3 172
  145.0766 3.5 23
  147.0751 2.3 15
  148.0858 3.3 22
  149.0812 3.4 23
  154.0422 2.2 15
  160.0854 3.4 23
  162.0888 2.6 17
  163.0902 3.5 23
  173.0952 5.2 35
  174.1032 3.8 25
  175.1002 1.6 10
  186.1021 2.6 17
  189.1132 3.3 22
  192.058 1.5 10
  199.0977 3.6 24
  204.114 7 47
  216.0581 1.5 10
  221.14 1.5 10
  232.0775 1.6 10
  233.0859 3.7 25
  263.0955 3.6 24
//
