ACCESSION: MSBNK-BAFG-CSL2311093964
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0zfr-9000000000-0848c3dfd3331f31e2e8
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.0306 1.7 385
  42.043 2.4 544
  43.0274 0.4 90
  44.0583 0.6 136
  44.999 0.7 158
  51.0283 4.4 999
  53.0436 3.6 817
  54.0387 2 454
  54.0506 0.7 158
  55.0471 1 227
  56.0536 2.1 476
  57.0484 1.7 385
  57.9908 0.5 113
  58.9995 1.8 408
  59.0107 0.5 113
  65.0432 2.5 567
  66.0492 0.9 204
  67.0449 0.5 113
  68.0521 0.7 158
  68.9832 0.9 204
  70.9986 0.6 136
  74.0092 0.4 90
  77.0409 4.2 953
  78.0358 0.4 90
  78.0486 0.4 90
  80.0511 1.1 249
  81.0363 1.5 340
  81.0462 1.5 340
  82.0535 1 227
  83.0662 0.4 90
  89.041 0.7 158
  92.0512 0.5 113
  93.0587 0.4 90
  94.0684 0.7 158
  97.0096 0.6 136
  97.0774 0.5 113
  102.0379 0.5 113
  104.0503 0.5 113
//