ACCESSION: MSBNK-BAFG-CSL2311093451
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0kcs-9300000000-e8215b4729194f6304b2
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  42.0416 1.5 111
  51.0286 1.7 126
  52.0347 0.5 37
  53.0428 4.6 342
  54.0414 0.8 59
  55.047 1.6 119
  56.0541 4.6 342
  57.0495 1.1 82
  58.9993 1.1 82
  59.0081 0.4 29
  60.0084 0.5 37
  65.042 1.8 134
  66.0507 0.7 52
  67.0449 0.4 29
  68.0534 2 149
  68.9831 0.5 37
  70.0686 1.2 89
  70.998 0.5 37
  74.0082 0.5 37
  77.041 12.5 931
  77.0659 0.7 52
  78.0355 2.1 156
  78.049 1.6 119
  79.0563 1.7 126
  80.0164 0.7 52
  80.0517 2.7 201
  81.0357 13.4 999
  82.0542 2.1 156
  82.0641 0.8 59
  83.0617 1 74
  88.0228 0.9 67
  89.0396 0.8 59
  91.0541 2 149
  92.0521 0.7 52
  93.058 2.5 186
  94.0419 0.7 52
  94.0662 1.5 111
  95.0492 0.8 59
  96.0699 2.3 171
  97.0127 1.4 104
  97.0765 11.8 879
  102.0377 8.6 641
  104.0494 3.2 238
  105.0382 0.5 37
  105.0575 1 74
  106.0423 0.7 52
  106.0642 1.1 82
  107.0481 5.4 402
  108.0775 0.4 29
  114.0371 0.5 37
  115.0303 0.6 44
  117.0567 1.5 111
  118.0641 0.9 67
  119.0596 1.5 111
  121.0767 1.1 82
  123.0253 0.7 52
  125.007 0.9 67
  129.0481 0.8 59
  130.0554 0.6 44
  131.0652 0.5 37
  132.0435 2.9 216
  133.0518 1.4 104
  133.0751 0.8 59
//