ACCESSION: MSBNK-BAFG-CSL2311093443
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0f89-7900000000-6b8dce5b2a865b99c6be
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  42.0438 1.2 37
  43.0259 0.5 15
  53.0437 3.5 107
  54.0364 0.4 12
  55.0462 1.2 37
  56.0535 3.9 120
  57.0509 1 30
  57.0602 0.4 12
  59.0012 0.6 18
  60.0076 0.7 21
  65.042 0.5 15
  66.0494 0.5 15
  67.0562 0.4 12
  68.0529 2.1 64
  70.0685 0.6 18
  71.0656 1 30
  72.0701 0.4 12
  74.0093 0.5 15
  77.0406 4.8 148
  78.0483 1.7 52
  79.0554 2.6 80
  80.0509 1.7 52
  81.0357 32.4 999
  81.0672 0.5 15
  82.0537 1 30
  83.0616 2.5 77
  84.0706 1.3 40
  85.0784 0.4 12
  88.0221 1 30
  91.0554 2.2 67
  92.05 0.5 15
  93.0583 1.3 40
  93.0692 0.6 18
  94.0417 0.8 24
  94.0519 0.4 12
  94.0648 3.1 95
  95.0489 1.2 37
  95.0699 0.8 24
  96.0685 1.3 40
  97.0118 2 61
  97.0765 23.4 721
  97.1012 0.4 12
  98.084 2.4 74
  101.0181 0.6 18
  101.031 1 30
  102.0375 32.4 999
  104.0496 3.7 114
  105.0558 0.9 27
  106.0397 0.5 15
  106.0652 2.4 74
  107.0495 14.8 456
  108.0462 0.5 15
  108.0562 0.4 12
  108.0802 0.9 27
  109.0762 0.9 27
  110.0595 0.6 18
  115.0329 0.9 27
  117.0486 1.8 55
  118.0322 0.4 12
  118.0652 3 92
  119.0588 1.6 49
  120.044 0.4 12
  120.0676 0.7 21
  120.0781 1.5 46
  121.0745 4.4 135
  122.0598 0.9 27
  122.0816 0.5 15
  123.0242 1 30
  124.0771 0.5 15
  125.0049 11.1 342
  126.0136 0.6 18
  129.0473 1.8 55
  130.055 5.7 175
  131.0734 0.7 21
  132.0436 7.3 225
  133.0091 0.5 15
  133.0507 5.5 169
  133.0755 1.3 40
  134.06 1.4 43
  134.0808 0.5 15
  135.0247 0.7 21
  135.0902 3.6 111
  135.1103 0.5 15
  136.0766 0.4 12
  137.0063 0.5 15
  137.1083 0.6 18
  139.0327 0.8 24
  146.0595 0.9 27
  147.0907 1 30
  148.0744 3.6 111
  148.0948 0.4 12
  149.0711 1.1 33
  150.0358 1.9 58
  151.0194 0.8 24
  151.0386 0.6 18
  162.0766 0.5 15
  163.0856 1.6 49
  165.1038 0.5 15
  167.0615 0.9 27
  177.1006 1.1 33
  178.0311 1.1 33
  192.0467 0.7 21
//