ACCESSION: MSBNK-BAFG-CSL2311093448
RECORD_TITLE: Ranitidine-N-oxide; 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$NAME: Ranitidine-N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 4.879 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$SPLASH: splash10-0fai-9100000000-a71f911029c92bd8f97a
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  39.0309 0.4 38
  51.0283 2.4 230
  52.0368 0.5 48
  53.0454 5.5 528
  54.039 0.7 67
  55.0463 0.8 76
  56.0539 3.2 307
  57.0498 1.5 144
  58.9978 0.9 86
  59.006 0.7 67
  60.0046 0.4 38
  65.0426 1.9 182
  66.0495 0.8 76
  67.0494 0.9 86
  68.0529 1.4 134
  68.9825 0.4 38
  70.0677 0.4 38
  77.0407 10.4 999
  78.0362 1.1 105
  78.047 0.9 86
  79.0558 1.2 115
  80.051 1.7 163
  81.0353 6.9 662
  81.0625 0.5 48
  82.0534 2.2 211
  83.0626 0.6 57
  89.0394 0.8 76
  91.0552 1.5 144
  92.0488 0.7 67
  93.0588 0.8 76
  94.0418 0.6 57
  94.0648 0.6 57
  95.061 0.5 48
  96.0677 1.4 134
  97.0108 0.8 76
  97.0761 3.2 307
  97.0955 0.4 38
  102.0366 2.1 201
  104.0497 1.5 144
  105.036 0.6 57
  106.0633 0.6 57
  107.0493 1 96
  107.06 0.6 57
  109.0784 0.4 38
  117.0548 0.7 67
  118.0659 0.6 57
  119.0591 0.6 57
  129.0493 0.5 48
  132.0443 1.1 105
//