ACCESSION: MSBNK-BAFG-CSL2311093437
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0f8a-9700000000-15fc40f5cbaa554c7119
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  51.0298 0.6 21
  53.0436 4.2 147
  54.0391 0.5 17
  55.0474 2 70
  56.0537 5.2 182
  57.0483 1 35
  59.0005 1.4 49
  60.007 0.7 24
  65.0422 1.1 38
  66.052 0.6 21
  67.0574 0.7 24
  68.0527 2 70
  70.0691 0.8 28
  71.0643 0.4 14
  77.041 10.3 361
  78.0365 0.9 31
  78.0484 1 35
  79.0567 2.8 98
  80.0514 3.5 122
  81.0363 28.5 999
  81.0702 0.6 21
  82.054 2.2 77
  82.0649 0.6 21
  83.0625 2.7 94
  88.0227 0.9 31
  91.0554 2.5 87
  92.0514 0.5 17
  93.0575 2.4 84
  94.0426 2 70
  94.0665 3.1 108
  95.0498 1 35
  95.0613 0.5 17
  96.069 1.8 63
  97.0119 2.3 80
  97.0771 24.8 869
  98.0831 1.3 45
  101.03 0.6 21
  102.0379 24.3 851
  104.0498 5.5 192
  105.0347 0.7 24
  105.0568 0.5 17
  106.043 0.5 17
  106.0642 2.1 73
  107.0496 13.3 466
  108.0573 0.9 31
  108.0806 0.8 28
  109.0113 0.5 17
  109.0258 0.4 14
  109.0749 0.8 28
  115.0335 1.2 42
  117.057 2 70
  118.064 2.9 101
  119.0603 1.5 52
  120.0702 1.9 66
  121.0757 2.9 101
  122.0602 0.8 28
  122.0834 0.5 17
  123.0265 1.4 49
  125.0061 5.5 192
  129.0485 1.1 38
  130.0568 2.7 94
  131.0807 0.4 14
  132.0444 5.5 192
  132.0631 0.4 14
  133.009 0.7 24
  133.0521 5.1 178
  133.0759 2 70
  134.0593 1 35
  135.0262 0.4 14
  135.0923 2.5 87
  136.0739 0.5 17
  137.0044 0.4 14
  139.0335 0.4 14
  146.0596 0.5 17
  147.0663 0.8 28
  147.0917 0.4 14
  148.0763 2.1 73
  150.0389 1.1 38
  151.0206 0.7 24
  163.0844 0.7 24
  177.1039 0.6 21
  178.0298 0.4 14
//