ACCESSION: MSBNK-BAFG-CSL2311095119
RECORD_TITLE: Desmethylranitidine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0ugi-9000000000-74e3f27c9774daad49f6
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  42.0432 1.6 285
  45.9831 0.5 89
  51.0308 3.1 553
  52.024 0.5 89
  52.0403 0.8 142
  53.0467 4.5 802
  54.0409 1 178
  55.0347 0.5 89
  55.0514 1.1 196
  56.0537 1.5 267
  57.0487 0.8 142
  59.0015 1.1 196
  65.0435 1.6 285
  66.0509 0.6 107
  68.054 1 178
  68.9844 0.8 142
  69.0488 0.5 89
  70.0691 0.6 107
  70.9997 0.6 107
  75.0267 0.5 89
  77.0421 5.6 999
  78.0382 0.8 142
  78.0501 0.5 89
  79.054 0.7 124
  80.0522 2.6 463
  81.0395 4.8 856
  82.0552 1.1 196
  89.0433 0.8 142
  92.0517 0.5 89
  93.0587 0.7 124
  95.057 0.5 89
  96.07 0.9 160
  97.0119 0.9 160
  97.0775 1.3 231
  102.0386 1.2 214
  104.0511 0.7 124
  132.046 0.4 71
//