ACCESSION: MSBNK-BAFG-CSL2311095110
RECORD_TITLE: Desmethylranitidine; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: Desmethylranitidine
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₂H₂₀N₄O₃S
CH$EXACT_MASS: 300.1256
CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC
CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3
CH$LINK: CAS 66357-25-3
CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 4.769 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 301.1329
MS$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$SPLASH: splash10-0ugj-3900000000-7d6d151b8d9f84dfc4eb
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  42.0423 0.8 15
  53.0453 1 19
  55.0465 0.9 17
  56.0556 1.5 28
  60.0094 0.6 11
  67.0583 0.7 13
  68.0542 1.8 34
  69.0619 0.6 11
  71.0666 1.2 22
  77.0404 1.7 32
  78.049 0.6 11
  79.0577 1.1 20
  80.0524 1.8 34
  81.036 31.7 603
  83.0609 5.5 104
  84.0689 2.3 43
  85.043 0.6 11
  88.0248 1.4 26
  91.054 1.3 24
  93.0567 0.5 9
  94.0651 3.2 60
  95.0494 1.7 32
  95.059 0.7 13
  96.0821 3.1 58
  97.0103 1 19
  97.077 20.1 382
  98.0845 8.3 157
  101.0292 1.1 20
  102.0374 52.5 999
  104.0497 1.5 28
  106.0652 1.2 22
  107.0492 9.9 188
  108.0547 0.7 13
  108.0781 1 19
  110.0611 1.2 22
  110.0769 0.7 13
  114.0383 0.6 11
  115.0307 1.4 26
  117.052 2.2 41
  118.0345 0.9 17
  118.0666 2.2 41
  120.0786 2.3 43
  121.0764 6.6 125
  122.0591 0.9 17
  122.0869 0.7 13
  124.0752 3.1 58
  125.0049 33 627
  129.0464 2.6 49
  130.0553 18.3 348
  131.0244 0.6 11
  131.0636 1.7 32
  132.0427 5.9 112
  132.0794 0.6 11
  133.0512 4.8 91
  133.0725 1.2 22
  134.058 1.1 20
  134.0822 0.6 11
  135.0249 1.3 24
  135.0909 7.8 148
  136.0784 0.6 11
  137.1066 0.9 17
  139.0291 0.7 13
  140.0536 0.8 15
  144.0726 0.7 13
  145.0782 0.8 15
  146.0585 0.9 17
  147.0665 1 19
  147.0891 1 19
  148.0753 11.2 213
  149.0697 2.1 39
  150.0337 1 19
  151.0196 2.1 39
  153.0483 0.8 15
  159.048 0.8 15
  160.0717 0.9 17
  163.0845 3.7 70
  164.094 0.6 11
  165.0999 2.2 41
  167.0638 2 38
  176.0493 1.8 34
  176.0923 0.6 11
  177.1016 5.5 104
  178.0293 2.6 49
  181.0785 0.8 15
  191.1135 1.2 22
  191.1264 0.6 11
  192.0461 2.1 39
  194.0614 0.6 11
//