ACCESSION: MSBNK-BAFG-CSL2311093972
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0zir-9100000000-00705149aed53e00ced9
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  51.0282 4 338
  52.0381 0.9 76
  53.0443 6.8 575
  54.039 1.6 135
  55.0313 0.4 33
  55.047 1.5 126
  56.055 3.9 330
  57.0491 1.8 152
  57.0668 0.5 42
  58.0709 0.7 59
  58.9992 3.5 296
  65.0423 3.6 304
  66.0497 1.3 110
  67.0504 1.2 101
  68.0525 2.1 177
  68.9822 0.5 42
  69.0476 0.8 67
  70.0691 0.8 67
  70.9986 0.6 50
  77.0416 11.8 999
  78.0363 1.2 101
  78.0472 1.3 110
  79.0212 0.4 33
  79.0555 1.1 93
  80.0145 0.6 50
  80.0516 3.1 262
  81.0355 8.6 728
  81.0588 0.9 76
  82.0553 2.1 177
  82.0704 0.9 76
  83.062 1 84
  89.0394 1.1 93
  91.0566 1.3 110
  92.0517 0.9 76
  93.0588 1.2 101
  94.0433 0.7 59
  94.0654 1.8 152
  95.0623 0.5 42
  96.0686 2 169
  97.0118 1.1 93
  97.0764 3.5 296
  102.0364 3.5 296
  104.0495 1.6 135
  105.036 0.5 42
  106.0642 0.4 33
  107.0498 1 84
  117.056 0.7 59
  118.0627 0.5 42
  119.0621 0.5 42
  132.0446 0.7 59
  134.0174 0.5 42
//