ACCESSION: MSBNK-BAFG-CSL2311093439
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0f8a-9500000000-f9463cf8282c0ce5a408
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  42.0416 0.8 43
  51.0308 0.8 43
  53.0446 4.1 221
  54.0382 1 54
  55.0467 1.2 64
  56.0541 3.8 205
  57.0487 1 54
  58.9995 1.4 75
  60.0082 0.4 21
  65.0424 1.8 97
  66.0502 0.6 32
  67.0448 0.6 32
  68.0529 1.9 102
  70.0677 0.8 43
  74.0088 0.6 32
  77.0407 10.5 567
  77.0649 0.6 32
  78.0362 1.1 59
  78.0482 1.7 91
  79.055 2.9 156
  80.0135 0.5 27
  80.0515 2.4 129
  80.0703 0.5 27
  81.0355 18.5 999
  81.067 0.4 21
  82.0544 1.8 97
  82.0647 0.5 27
  83.0607 1.6 86
  88.0233 0.9 48
  89.0388 0.5 27
  91.0555 2.4 129
  92.0489 1.1 59
  93.0578 1.8 97
  94.0421 1.2 64
  94.0659 1.8 97
  95.0499 0.8 43
  96.0685 1.9 102
  97.0126 1.3 70
  97.0761 14 756
  98.0833 0.7 37
  101.0173 0.4 21
  101.0346 0.4 21
  102.0376 13 702
  104.0492 3.8 205
  104.0649 0.4 21
  105.0334 0.8 43
  106.0452 0.7 37
  106.0647 1.3 70
  107.0489 7.9 426
  107.0703 0.4 21
  108.079 0.6 32
  109.0744 0.9 48
  115.0311 0.7 37
  117.0555 2.1 113
  118.0654 2 108
  119.0602 1.2 64
  120.0463 0.6 32
  120.069 1 54
  120.0806 0.7 37
  121.0752 1.4 75
  123.0269 0.8 43
  125.0044 2.1 113
  129.0488 1.3 70
  130.0553 1.1 59
  131.0585 0.5 27
  132.0434 4 216
  133.0523 3 162
  133.0759 1 54
  134.0621 0.9 48
  135.0901 0.7 37
  146.0609 0.6 32
  148.0773 1.4 75
  150.0354 0.6 32
//