ACCESSION: MSBNK-BAFG-CSL23111016149
RECORD_TITLE: Thiamine Disulfide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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-0910000000-92974fd7765ad271df0f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0405 3.2 12
  69.0431 3.3 13
  81.0432 9.7 39
  82.0515 11.2 45
  83.0589 3.3 13
  96.054 2.8 11
  107.0593 7.1 28
  110.0705 138.7 558
  115.0196 2.7 10
  122.0702 39.5 159
  123.0785 247.9 999
  124.0861 184.5 743
  137.0811 22.1 89
  139.0967 9.5 38
  144.0465 21.8 87
  149.0811 5.5 22
  154.042 2.9 11
  163.0939 3.3 13
  167.0921 3.4 13
  204.1118 11.1 44
  219.0683 3.1 12
  219.123 2.8 11
  221.1397 21.2 85
  223.1001 6.4 25
  233.0858 15.1 60
  247.1007 4 16
  249.1347 5.6 22
  253.1121 27.1 109
  263.0964 21.9 88
  265.1118 3.9 15
  281.1067 14.6 58
//
