ACCESSION: MSBNK-BAFG-CSL2311093446
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; 150 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$NAME: Ranitidine-N-oxide
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₃H₂₂N₄O₄S
CH$EXACT_MASS: 330.1362
CH$SMILES: CNC(/NCCSCc1oc(C[N+](C)(C)[O-])cc1)=C\[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
CH$LINK: CAS 73857-20-2
CH$LINK: INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 4.879 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 331.1435
MS$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$SPLASH: splash10-0zi0-9000000000-7f8bf224eebf7f6a21a6
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39.0305 0.8 199
  43.0245 0.4 99
  51.0296 3.2 799
  53.0426 2.5 624
  54.0401 1.4 349
  55.0473 0.8 199
  56.0539 2.4 599
  57.0496 1.5 374
  58.9995 1.3 324
  65.0421 1.5 374
  67.043 0.4 99
  68.0537 0.7 174
  68.9825 0.5 124
  77.0403 4 999
  78.0376 0.5 124
  80.0508 1 249
  81.0349 0.7 174
  81.0446 1.4 349
  82.0565 1 249
  89.0416 0.8 199
  91.056 0.5 124
  96.0693 0.6 149
  97.01 0.8 199
  97.0774 0.8 199
  102.037 0.4 99
//