ACCESSION: MSBNK-BAFG-CSL2311093436
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0ke9-9000000000-b43f3b719623b8e8c8b0
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  42.0426 1.1 148
  51.0286 2.8 377
  52.038 0.5 67
  53.0439 3 404
  54.038 1.2 161
  55.0278 0.5 67
  55.0468 0.8 108
  56.054 2.9 391
  57.0499 1.4 188
  57.0618 0.5 67
  59 1.6 216
  65.0427 2.1 283
  66.0502 0.8 108
  67.0589 0.7 94
  68.0537 1.1 148
  68.9838 0.6 80
  70.9979 0.7 94
  74.0095 0.7 94
  77.0412 7.4 999
  78.0449 1.6 216
  79.0552 0.5 67
  80.0516 1.5 202
  81.0384 5.6 755
  82.0556 2.7 364
  83.0628 0.5 67
  88.0213 0.9 121
  89.0401 1 134
  91.0549 0.7 94
  92.0503 0.4 54
  93.0604 1.4 188
  95.0573 0.6 80
  96.0688 0.9 121
  97.011 0.8 108
  97.0767 2.2 297
  102.0367 1.3 175
  104.0499 0.9 121
  105.0406 0.5 67
  106.0654 0.6 80
  107.0501 0.5 67
  117.0556 0.5 67
  119.0605 0.8 108
  129.0473 0.4 54
//