ACCESSION: MSBNK-BAFG-CSL23111016147
RECORD_TITLE: Thiamine Disulfide; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0mji-9600000000-0f9d20148e5c3f4713d7
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  39.0223 1.6 77
  42.033 9.5 458
  43.0167 1 48
  52.0168 1.1 53
  53.0378 0.6 28
  54.0327 17.6 849
  55.0407 20.7 999
  56.0475 0.5 24
  58.994 0.9 43
  65.0371 1.6 77
  66.0325 6.4 308
  68.0493 0.6 28
  69.0433 11.9 574
  70.9931 1 48
  77.0381 1.2 57
  78.0325 0.9 43
  79.0403 0.6 28
  79.0523 0.5 24
  80.0484 2.3 111
  81.0437 17.2 830
  82.0514 11.4 550
  83.0587 1.8 86
  84.0801 0.6 28
  85.0099 0.9 43
  87.0252 0.5 24
  89.0379 0.5 24
  91.0531 0.6 28
  92.0495 0.6 28
  93.0435 5 241
  94.0508 0.4 19
  94.0642 0.6 28
  95.0592 2.6 125
  96.0551 1.4 67
  96.0675 0.6 28
  97.0096 0.5 24
  98.0031 0.6 28
  99.0251 0.8 38
  103.0266 0.4 19
  104.0472 0.8 38
  105.043 1.6 77
  106.0513 0.6 28
  107.0599 4.1 197
  108.0546 2.2 106
  109.0622 1.7 82
  110.0696 11.9 574
  110.9996 0.5 24
  112.0202 3.1 149
  113.0277 9.3 448
  114.0351 1 48
  117.0433 1.2 57
  117.0547 0.4 19
  118.0493 0.4 19
  118.0636 0.9 43
  119.0582 1.5 72
  120.0549 1.2 57
  122.0694 2.5 120
  123.0776 8.9 429
  124.018 0.4 19
  124.0857 3.3 159
  126.0366 3.7 178
  128.0481 0.4 19
  131.0597 1.8 86
  132.0685 1 48
  133.0734 1.3 62
  134.0698 1.3 62
  135.0651 1.4 67
  142.0546 0.7 33
  143.0599 0.6 28
  144.0464 3.4 164
  145.0744 1.3 62
  146.0695 1.2 57
  147.0781 1.8 86
  148.0856 1.6 77
  155.0596 0.5 24
  156.0667 0.4 19
  160.085 1.9 91
  161.0814 1.6 77
  162.0893 0.7 33
  166.0414 0.6 28
  172.0867 1.2 57
  173.0942 1.3 62
  175.0317 0.8 38
  175.0974 0.5 24
  189.1131 0.9 43
  199.0956 0.7 33
  231.0711 0.5 24
//
