ACCESSION: MSBNK-BAFG-CSL23111016151
RECORD_TITLE: Thiamine Disulfide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0230-6900000000-5fd8df2f2471194e6ba6
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  39.0227 1.4 35
  42.0329 6.9 176
  43.0162 0.8 20
  52.0171 0.7 17
  54.0325 14.4 368
  55.0407 20.2 517
  56.0479 0.5 12
  58.9941 0.5 12
  65.0374 0.9 23
  66.0324 7.4 189
  68.0478 0.6 15
  69.0435 15.4 394
  77.0369 0.7 17
  79.0404 0.7 17
  80.0487 1.7 43
  81.0435 21.1 540
  82.0514 23.7 607
  83.0591 3.6 92
  83.9896 0.5 12
  84.0813 0.4 10
  85.0086 0.5 12
  85.0631 0.6 15
  87.0242 0.6 15
  91.053 0.5 12
  92.0481 0.9 23
  93.0433 5.5 140
  94.0515 0.8 20
  94.063 0.6 15
  95.0594 2 51
  96.0545 3.3 84
  96.0658 0.9 23
  97.0748 0.6 15
  98.0046 0.5 12
  99.0255 0.6 15
  102.0347 0.8 20
  104.049 0.7 17
  105.0439 0.8 20
  105.0563 0.6 15
  106.0585 1 25
  107.0591 8.2 210
  108.0545 3 76
  109.0622 2.8 71
  110.0703 39 999
  111.0015 0.7 17
  112.0201 1.6 40
  113.0277 8.4 215
  114.0353 2.2 56
  115.0219 0.7 17
  116.0503 0.9 23
  117.0418 1.2 30
  117.0564 0.4 10
  118.0628 1 25
  119.0597 1.3 33
  120.0547 0.9 23
  121.0753 0.9 23
  122.0702 7.1 181
  123.0781 37.7 965
  124.0858 16 409
  126.0359 6.5 166
  131.0591 1.3 33
  132.0673 1.5 38
  133.0757 1.3 33
  134.0707 1.9 48
  135.0647 1.4 35
  135.0863 0.5 12
  136.0854 1.2 30
  137.0807 1.4 35
  138.0372 0.7 17
  143.0589 0.5 12
  144.0461 9.8 251
  145.0746 2.7 69
  146.0689 1 25
  147.0658 0.4 10
  147.0781 1.3 33
  148.0844 2.4 61
  149.0805 0.8 20
  154.0426 0.5 12
  156.066 0.4 10
  158.071 1 25
  160.0859 2.8 71
  161.0807 2.4 61
  162.0911 2.6 66
  163.0935 1.4 35
  165.048 0.7 17
  170.0697 0.5 12
  172.086 1.7 43
  173.0929 3.4 87
  174.1018 1.3 33
  175.0304 0.9 23
  175.098 1.1 28
  186.1001 0.9 23
  189.112 2.1 53
  192.0585 0.5 12
  199.0976 1.4 35
  204.1146 0.4 10
  206.0756 0.6 15
  207.0695 0.5 12
  232.0786 0.4 10
//
