ACCESSION: MSBNK-BAFG-CSL2311093965
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; 140 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$NAME: Ranitidine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₃H₂₂N₄O₃S
CH$EXACT_MASS: 314.1413
CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
CH$LINK: CAS 66357-35-5
CH$LINK: INCHIKEY VMXUWOKSQNHOCA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 4.832 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
MS$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$SPLASH: splash10-0zi0-9000000000-a32b4ca982c60cc7750e
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  39.0291 1.2 176
  45.0006 0.5 73
  51.0288 5 734
  52.0357 0.5 73
  53.0436 5.7 837
  54.0414 2.2 323
  55.0479 1 146
  56.0552 3.4 499
  57.0512 2 293
  57.9933 0.6 88
  58.0693 0.4 58
  58.9996 2.9 426
  59.9983 0.4 58
  65.0422 3.6 528
  66.0501 1.1 161
  67.045 0.8 117
  68.0522 1.4 205
  68.9832 0.6 88
  69.0504 0.6 88
  70.0686 0.4 58
  70.997 0.9 132
  74.0089 0.4 58
  77.041 6.8 999
  78.0361 1 146
  79.0501 0.8 117
  80.0516 1.2 176
  81.0366 1.7 249
  81.0471 1.9 279
  82.0546 1.6 235
  88.0255 0.5 73
  89.0417 0.8 117
  91.056 0.5 73
  92.0512 0.6 88
  93.0599 0.9 132
  94.0456 0.5 73
  94.0666 1 146
  96.0682 0.7 102
  97.0103 0.9 132
  97.0761 0.7 102
  102.0377 0.5 73
  104.0492 0.9 132
  107.0508 0.5 73
//