ACCESSION: MSBNK-BAFG-CSL2311093450
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ke9-9200000000-5e742b7991e25289be29
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  42.0481 0.5 34
  43.0277 0.6 41
  51.0286 2.4 167
  52.0368 0.6 41
  53.045 4.6 321
  54.0386 0.7 48
  55.0472 1 69
  56.0544 4.7 328
  57.0495 1.8 125
  59.0016 1.8 125
  60.008 0.4 27
  65.043 2.6 181
  66.0396 0.4 27
  66.051 0.9 62
  67.0455 0.6 41
  67.0578 0.7 48
  68.0529 2 139
  70.0677 0.5 34
  70.9984 0.7 48
  74.0089 0.5 34
  77.0413 14.3 999
  78.0368 1 69
  78.0493 1.1 76
  79.0569 1.2 83
  80.0154 0.7 48
  80.0516 1.9 132
  80.0682 0.5 34
  81.0366 11.7 817
  82.0552 1.9 132
  83.0643 0.8 55
  88.0254 0.8 55
  89.0404 0.8 55
  91.0557 1.7 118
  92.0527 0.8 55
  93.059 1.6 111
  94.0409 0.7 48
  94.0655 0.7 48
  95.0497 0.7 48
  95.0613 0.5 34
  96.0692 1.7 118
  97.0107 0.7 48
  97.0766 7.1 496
  102.0375 3.9 272
  102.0925 0.4 27
  104.0499 2.8 195
  105.0486 0.7 48
  106.0655 1.2 83
  107.0497 3 209
  109.0096 0.5 34
  110.0724 0.4 27
  115.0329 0.5 34
  117.0581 0.5 34
  118.0623 0.4 27
  118.0709 0.5 34
  119.0609 1.5 104
  120.0759 0.4 27
  129.0493 1 69
  132.0442 2.1 146
  133.0518 0.6 41
  133.0731 0.7 48
//