ACCESSION: MSBNK-BAFG-CSL2311095120
RECORD_TITLE: Desmethylranitidine; LC-ESI-QTOF; MS2; 110 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$NAME: Desmethylranitidine
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₂H₂₀N₄O₃S
CH$EXACT_MASS: 300.1256
CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC
CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3
CH$LINK: CAS 66357-25-3
CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 4.769 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 301.1329
MS$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$SPLASH: splash10-0faj-9100000000-8d80b6a296a07836f904
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  42.0419 1.7 197
  51.029 2.3 267
  53.0459 5.2 604
  54.0386 1.1 127
  54.0491 0.6 69
  55.0474 0.5 58
  56.0571 2.7 313
  57.0512 1 116
  59.0023 1.4 162
  60.0056 0.4 46
  65.0432 1.7 197
  66.0511 0.7 81
  67.044 0.5 58
  67.0609 0.4 46
  68.055 1 116
  69.0486 0.6 69
  70.9999 0.5 58
  74.0088 0.4 46
  77.042 7.7 894
  78.0352 0.8 92
  78.0467 0.8 92
  79.0558 0.9 104
  80.0534 3 348
  81.0372 8.6 999
  82.055 1.2 139
  82.0663 0.6 69
  83.0629 0.4 46
  85.0413 0.5 58
  88.0257 0.5 58
  89.043 0.7 81
  91.055 1 116
  92.0489 0.9 104
  93.0594 1.2 139
  94.0431 0.7 81
  94.0661 1 116
  96.0686 2 232
  97.0126 1.3 151
  97.0773 3.9 453
  102.037 3.5 406
  104.0502 1.3 151
  106.0712 0.6 69
  107.0506 1 116
  119.0611 0.9 104
  132.0454 1.2 139
  133.0576 0.6 69
//