ACCESSION: MSBNK-BAFG-CSL2311093440
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0059-1900000000-66a3e63ee57d651aabb5
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  56.0552 1.4 15
  81.0356 12 132
  83.0628 2.1 23
  84.0696 3.7 40
  88.0234 2.2 24
  95.0504 3.3 36
  97.0133 1.3 14
  97.0768 19 209
  98.0846 36.3 401
  101.03 1.9 20
  102.038 57.3 633
  104.0169 1.1 12
  107.0488 6.3 69
  110.0596 2 22
  113.0703 1 11
  115.0326 1.6 17
  117.0467 2.6 28
  118.0314 2.2 24
  118.0636 1 11
  121.0746 4.4 48
  124.0762 8.1 89
  125.0059 77.2 853
  129.0476 2.9 32
  130.0559 90.4 999
  131.0631 1.6 17
  132.0433 1.9 20
  133.0527 2 22
  135.0268 1.2 13
  135.091 7.4 81
  136.0756 1 11
  144.0777 1.6 17
  145.042 1.4 15
  147.0648 2.1 23
  147.0916 1.4 15
  148.0751 10.9 120
  149.0718 2.8 30
  153.0356 2.7 29
  163.0865 4.4 48
  163.1219 1.1 12
  164.0943 4.5 49
  165.1024 17.3 191
  167.0636 5 55
  170.0628 2 22
  176.0492 31.4 346
  177.102 11.9 131
  178.0316 2.4 26
  178.109 1.3 14
  181.0794 8.6 95
  191.1182 17.7 195
  192.048 5.1 56
  193.0558 3.8 41
  194.0641 1 11
  223.0887 2.4 26
  224.0998 3.1 34
//