ACCESSION: MSBNK-BAFG-CSL2311095115
RECORD_TITLE: Desmethylranitidine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 4.769 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$SPLASH: splash10-0kcr-9000000000-b5494166b86c30e30d4b
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  42.0439 2.4 386
  44.0587 0.6 96
  51.0296 3.3 531
  52.024 0.5 80
  52.0387 0.5 80
  53.0459 5.5 886
  54.0388 0.8 128
  55.0338 0.4 64
  55.0541 0.5 80
  56.054 3.2 515
  57.0497 1.2 193
  58.9999 2.2 354
  60.015 0.4 64
  65.0424 2.3 370
  66.0496 0.5 80
  67.0436 0.8 128
  68.0544 1 161
  70.0678 0.7 112
  75.024 0.4 64
  77.0408 6.1 982
  78.0363 0.9 145
  78.0456 0.9 145
  79.0553 0.4 64
  80.0513 3.1 499
  81.0378 6.2 999
  82.0541 1.5 241
  83.062 0.6 96
  88.0216 0.6 96
  89.0396 0.7 112
  90.0479 0.5 80
  91.0548 0.6 96
  92.0536 0.7 112
  93.0544 0.6 96
  94.063 0.5 80
  96.0713 1.1 177
  97.0117 0.7 112
  97.0767 2.7 435
  102.0384 1.8 290
  104.051 0.9 145
  119.06 0.7 112
  132.0456 0.9 145
//