ACCESSION: MSBNK-BAFG-CSL23111016140
RECORD_TITLE: Thiamine Disulfide; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-07cr-9800000000-249cd57d96c845e68c81
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  39.0222 1.4 67
  42.0331 9.5 458
  43.0167 0.9 43
  52.0181 1 48
  54.0325 14.5 699
  55.0408 19.6 945
  56.0475 0.5 24
  58.9956 0.5 24
  65.0377 1.2 57
  66.0327 6.6 318
  67.0272 0.6 28
  68.0486 0.4 19
  69.0435 14.1 680
  70.9934 0.6 28
  72.003 0.4 19
  77.0376 0.8 38
  78.0327 0.7 33
  79.0414 0.7 33
  80.0488 1.9 91
  81.0436 16.9 815
  82.0514 16.2 781
  83.0591 3.4 164
  83.9896 0.5 24
  85.0082 0.7 33
  87.0251 0.8 38
  91.0524 0.5 24
  92.049 0.7 33
  93.0432 4.7 226
  94.0511 0.8 38
  94.0648 0.5 24
  95.0588 2.5 120
  96.0545 2.1 101
  96.0669 0.7 33
  97.0758 0.6 28
  99.026 0.9 43
  102.0343 0.5 24
  104.0493 0.6 28
  105.0429 1.8 86
  106.0635 0.5 24
  107.0591 5.6 270
  108.0541 2.8 135
  109.0618 1.4 67
  110.0699 20.7 999
  111.0002 0.6 28
  112.019 1.9 91
  113.0279 9 434
  114.0377 1.9 91
  117.0429 1.5 72
  118.054 0.4 19
  118.0628 0.7 33
  119.0599 1.4 67
  120.0536 1.1 53
  121.0745 0.7 33
  122.0697 4.1 197
  123.0776 16.4 791
  124.0851 5.3 255
  126.0366 4.8 231
  128.0484 0.4 19
  131.0603 1.2 57
  132.0675 1.5 72
  133.0743 1.1 53
  134.0696 1.3 62
  135.0655 1.3 62
  136.0857 0.6 28
  143.0597 0.7 33
  144.0461 6.1 294
  145.0753 1.7 82
  146.069 1.2 57
  147.0779 2.2 106
  148.0875 1.9 91
  154.0402 0.5 24
  156.0653 0.7 33
  158.0698 0.7 33
  160.0842 1.4 67
  161.0804 2.3 111
  162.0894 1.5 72
  163.0939 1 48
  165.0523 0.5 24
  166.0403 0.7 33
  172.0869 1.3 62
  173.0934 1.4 67
  174.1009 1 48
  175.0308 0.7 33
  175.0985 0.8 38
  186.1042 0.5 24
  187.0977 0.4 19
  189.1141 1.3 62
  192.06 0.4 19
  199.0973 1 48
  204.1119 0.5 24
  207.0681 0.5 24
  216.0541 0.5 24
//
