ACCESSION: MSBNK-BAFG-CSL23111016152
RECORD_TITLE: Thiamine Disulfide; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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-9500000000-a3ef22c2f2faf223deeb
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  39.0225 1.7 87
  42.0328 10.6 543
  43.0169 1.1 56
  44.9787 0.5 25
  51.0215 0.4 20
  52.0175 1.7 87
  54.0329 19.5 999
  55.0406 18.3 937
  56.0477 0.6 30
  58.9944 0.8 40
  65.0374 1.2 61
  66.0327 5.7 292
  68.0486 0.4 20
  69.0438 10.7 548
  70.9933 1 51
  72.0024 0.7 35
  77.0372 1.3 66
  78.0323 1.1 56
  79.0294 0.5 25
  79.0413 0.5 25
  80.0487 2 102
  81.0436 14.2 727
  82.0511 9.4 481
  83.0595 1.4 71
  83.9881 0.7 35
  85.0099 1.2 61
  90.0327 0.6 30
  91.0535 0.9 46
  92.0479 1.2 61
  93.044 3.8 194
  93.0567 0.4 20
  94.0504 0.5 25
  94.0634 0.6 30
  95.0592 2.5 128
  96.0542 1.7 87
  97.0093 0.9 46
  97.075 0.5 25
  99.025 1.1 56
  102.0364 0.6 30
  103.0294 0.5 25
  104.0488 1 51
  105.0427 2.3 117
  106.0626 0.7 35
  107.0596 2 102
  108.0547 2.4 122
  109.0622 0.8 40
  110.0697 7.2 368
  111 0.5 25
  112.0203 4 204
  113.0279 9.3 476
  114.0357 1.4 71
  116.0483 0.9 46
  117.0435 1.2 61
  117.0539 0.6 30
  118.0636 0.7 35
  119.0596 1 51
  120.0533 0.8 40
  121.0739 0.9 46
  122.07 1.5 76
  123.0773 4.2 215
  124.0206 0.4 20
  124.086 2.3 117
  126.0357 3 153
  131.0583 1.2 61
  132.0615 0.6 30
  132.0668 0.7 35
  133.0687 1.1 56
  134.0707 1.2 61
  135.065 0.7 35
  136.0869 0.4 20
  142.0523 0.5 25
  143.0585 0.6 30
  144.0466 2 102
  145.0765 1 51
  146.0705 0.9 46
  147.0779 1 51
  148.0848 1.2 61
  156.0657 0.5 25
  158.0705 0.5 25
  160.0865 0.9 46
  161.0816 1.4 71
  163.0844 0.4 20
  166.0419 0.4 20
  172.0858 0.6 30
  174.1001 0.7 35
  175.0973 0.9 46
  189.1111 0.7 35
//
