ACCESSION: MSBNK-BAFG-CSL23111016148
RECORD_TITLE: Thiamine Disulfide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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-1900000000-3f06445a22f4d41a07c8
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  42.0331 3.7 19
  54.0329 6.6 34
  55.0409 11.6 61
  66.0325 6 31
  69.0438 11.3 59
  81.0438 23.6 125
  82.0516 32.2 170
  83.0593 6.1 32
  85.0638 2.1 11
  93.0436 6.2 32
  96.0548 9.2 48
  107.0593 14.1 74
  108.0545 4.3 22
  109.0623 2.4 12
  110.0706 129.9 688
  113.0287 2.4 12
  114.0359 3 15
  115.0192 2.7 14
  122.0702 28.9 153
  123.0785 188.4 999
  124.0862 95.7 507
  126.0361 4.7 24
  134.0701 2.1 11
  137.0813 14 74
  139.0967 4.6 24
  144.0468 26.7 141
  145.0761 3.7 19
  147.0779 2.2 11
  149.0802 3.2 16
  154.0418 2.4 12
  160.0864 3.2 16
  162.094 5.3 28
  163.0956 2.6 13
  173.0938 3.4 18
  174.1019 3.8 20
  176.1096 1.9 10
  186.1014 4 21
  189.1126 4.3 22
  199.0987 2 10
  204.1123 9.3 49
  206.0752 2.3 12
  221.1421 5.4 28
  223.1005 2.5 13
  232.0764 2.2 11
  233.0854 5.5 29
  253.1127 2.3 12
  263.0972 6.6 34
//
