ACCESSION: MSBNK-BAFG-CSL23111016153
RECORD_TITLE: Thiamine Disulfide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-00di-1900000000-4642ce571e51e3f157e0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  42.033 2.1 10
  54.0326 5 25
  55.0405 6.2 31
  66.0328 3.8 19
  69.0438 6.3 31
  81.0434 14.7 73
  82.0516 20.3 102
  83.0592 3.7 18
  93.0439 3.8 19
  96.0546 3.9 19
  107.0592 10 50
  108.0541 3.4 17
  110.0703 130.8 658
  122.0702 32.9 165
  123.0783 198.5 999
  124.0859 118.4 595
  126.0371 2.5 12
  137.0807 18.3 92
  139.0969 7.7 38
  144.0465 21.2 106
  148.0857 2.7 13
  149.0812 3.7 18
  154.0422 2.1 10
  160.0867 3.2 16
  162.0856 5.9 29
  163.093 3.1 15
  173.0923 2.3 11
  174.1009 3 15
  186.102 2.5 12
  189.113 2.8 14
  204.112 12.9 64
  206.0742 2.1 10
  221.1397 8.9 44
  223.0998 3.6 18
  233.0855 9.4 47
  247.101 2.6 13
  253.1112 5.4 27
  263.0968 13.1 65
  281.1076 5.6 28
//
