ACCESSION: MSBNK-BAFG-CSL2311093442
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-004i-0900000000-7e5567b923d7dd6f9110
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  81.0356 2.3 15
  88.0222 4.3 28
  95.0501 2.6 17
  97.0766 6 40
  98.085 39.8 266
  101.03 1.7 11
  102.0379 19.1 127
  114.079 2.3 15
  117.0477 2.6 17
  118.0318 2.2 14
  124.0754 20.8 139
  125.006 63.6 425
  129.0487 1.5 10
  130.0562 90.2 603
  131.0636 2.7 18
  135.091 2.8 18
  144.0767 12.2 81
  145.0427 1.8 12
  146.0502 1.6 10
  147.0597 3 20
  148.0757 3.4 22
  153.037 7.4 49
  163.0868 2.5 16
  164.0946 5.6 37
  165.1025 18.9 126
  167.064 5.4 36
  170.0628 8.9 59
  176.0493 149.2 999
  177.1017 7.9 52
  178.1098 3.9 26
  181.0793 11.1 74
  191.1174 28 187
  192.0487 3.7 24
  193.055 8.7 58
  194.0642 1.5 10
  195.0703 2.2 14
  223.0908 1.7 11
  224.0981 37.1 248
  270.0899 5.8 38
//