ACCESSION: MSBNK-BAFG-CSL2311093449
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0ugj-3900000000-53712ca46ccf35229cbd
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  53.0459 0.7 11
  55.0461 1.4 22
  56.0538 2.9 47
  57.0594 0.9 14
  68.0543 1.2 19
  71.063 1.4 22
  77.0414 0.6 9
  79.0581 0.7 11
  81.0356 27.1 443
  81.075 0.7 11
  83.0618 2.4 39
  84.0698 3.3 53
  85.0798 0.8 13
  88.0232 1.9 31
  91.0555 0.9 14
  94.042 0.8 13
  94.0671 1.9 31
  95.0497 2.1 34
  96.0687 0.7 11
  97.0115 1.2 19
  97.0768 26.7 436
  98.0842 17.5 286
  101.0295 1.5 24
  102.0376 61.1 999
  104.0499 1.2 19
  106.064 1.3 21
  107.049 11.4 186
  108.0561 0.8 13
  109.0758 1 16
  110.0588 2.1 34
  114.0377 0.7 11
  115.0335 1.1 17
  117.0497 1.9 31
  118.0329 0.9 14
  118.0644 1.8 29
  120.08 1.4 22
  121.0755 5.4 88
  122.0825 1.1 17
  123.0268 0.8 13
  124.0756 3.8 62
  125.0053 47.7 779
  126.0136 0.8 13
  129.0476 2.6 42
  130.0558 32.5 531
  131.0633 0.9 14
  132.0432 5.1 83
  133.052 4.3 70
  133.0743 0.9 14
  134.0592 1.3 21
  135.0249 1 16
  135.0909 9.1 148
  136.0736 0.9 14
  136.0991 1 16
  137.1067 1.1 17
  139.0312 1.3 21
  140.0515 0.7 11
  145.0409 0.6 9
  145.0749 0.6 9
  146.06 1 16
  147.0683 1.7 27
  148.0747 12.1 197
  149.0698 3.3 53
  149.1043 0.7 11
  150.0364 0.9 14
  151.0208 1.4 22
  153.0386 1.1 17
  163.0854 5.6 91
  164.0935 1.8 29
  165.1017 7 114
  167.0639 3 49
  176.048 3.9 63
  177.1004 7.8 127
  178.031 3.4 55
  181.0786 2.7 44
  191.1178 4.7 76
  192.0462 3 49
  223.0869 0.6 9
//