ACCESSION: MSBNK-BAFG-CSL23111016143
RECORD_TITLE: Thiamine Disulfide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0229-4900000000-b58ca99d3d8dcc8b2c79
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  42.0331 7.1 83
  54.0326 10.1 118
  55.041 17.4 204
  66.0331 7.6 89
  69.0439 16.3 191
  80.0486 2.6 30
  81.0439 25.4 298
  82.0516 33.7 395
  83.0591 7.6 89
  85.0641 1.3 15
  87.0261 0.9 10
  93.0437 7.9 92
  95.0585 1.7 19
  96.0548 7.1 83
  97.0746 1.6 18
  99.0247 0.9 10
  102.0377 1.1 12
  105.0436 1.2 14
  107.0595 12.9 151
  108.0553 4.6 53
  109.0615 2.9 34
  110.0703 73.8 866
  112.0208 1.3 15
  113.0282 7.4 86
  114.0365 2.7 31
  115.0203 1.6 18
  117.043 1.3 15
  118.0655 1.1 12
  119.0598 1 11
  122.0704 15.6 183
  123.0784 85.1 999
  124.086 37.6 441
  126.0359 6 70
  131.0594 1.2 14
  132.0688 1 11
  133.0757 1.8 21
  134.0707 1.8 21
  135.0655 1.5 17
  136.0848 1.2 14
  137.0805 3.8 44
  138.0648 1 11
  139.0967 1 11
  144.0472 17.3 203
  145.0748 4 46
  146.0712 1.5 17
  147.0763 2.4 28
  148.0873 2.5 29
  149.0834 1.2 14
  154.0425 1.1 12
  160.0863 2.8 32
  161.081 1.8 21
  162.0896 3.9 45
  163.0868 2.7 31
  165.0462 1.5 17
  172.0862 1.3 15
  173.0936 4.3 50
  174.101 2.3 26
  175.0327 1.1 12
  175.0963 1.1 12
  176.1116 1.1 12
  186.103 1.5 17
  189.1123 4.1 48
  199.0964 2 23
  204.1134 2.7 31
  232.0758 0.9 10
  233.0857 0.9 10
  263.0964 1 11
//
