ACCESSION: MSBNK-BAFG-CSL23111016142
RECORD_TITLE: Thiamine Disulfide; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-11pl-9400000000-2286edb1a0d471b437f9
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  39.0217 1.8 83
  42.033 11.4 529
  43.0171 0.7 32
  44.9782 0.4 18
  51.022 0.4 18
  52.017 1.7 78
  53.0359 0.4 18
  54.0327 21.5 999
  55.0408 19 882
  56.0483 0.6 27
  58.9936 1 46
  65.0373 1.6 74
  66.0328 5.8 269
  67.0399 0.9 41
  68.0484 0.5 23
  69.0439 8.6 399
  70.9938 1.2 55
  77.0374 1.3 60
  78.033 1.2 55
  79.0274 0.5 23
  79.0404 0.8 37
  80.0484 2.8 130
  81.0434 11.1 515
  82.0514 6.4 297
  83.0586 0.7 32
  83.988 0.4 18
  85.0097 1.2 55
  87.0248 0.6 27
  89.0366 0.7 32
  90.034 0.6 27
  91.0526 1 46
  92.0483 0.8 37
  93.0436 2.9 134
  93.056 0.7 32
  94.0524 1 46
  94.0651 0.6 27
  95.0588 2.1 97
  96.0561 0.8 37
  97.0101 0.5 23
  97.0751 0.7 32
  99.0267 0.7 32
  102.0316 0.5 23
  103.028 0.6 27
  104.0478 1.2 55
  105.0433 1.7 78
  106.063 1.1 51
  107.0588 2.4 111
  108.0546 1.6 74
  109.0618 1.2 55
  110.0704 4.4 204
  112.0202 4.4 204
  113.0281 8.7 404
  114.0367 0.9 41
  117.0448 1.2 55
  117.0552 0.8 37
  118.0531 0.7 32
  118.064 0.6 27
  119.0587 1.4 65
  120.0565 0.6 27
  121.0773 0.5 23
  122.0701 1.1 51
  123.0781 2.9 134
  124.0858 0.7 32
  126.0355 2.4 111
  131.061 2.1 97
  132.0661 1.2 55
  133.0751 0.5 23
  134.0684 1.4 65
  135.0654 0.5 23
  143.0591 0.8 37
  144.0461 0.8 37
  146.0697 1.2 55
  147.0777 1.1 51
  148.0861 1 46
  155.0611 0.5 23
  158.0722 0.9 41
  160.0864 1 46
  161.0805 1.4 65
  166.0434 0.5 23
  170.0719 0.5 23
  172.0844 0.5 23
  187.0992 0.7 32
  189.1103 0.6 27
//
