ACCESSION: MSBNK-BAFG-CSL2311093976
RECORD_TITLE: Ranitidine; 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$NAME: Ranitidine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 4.832 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$SPLASH: splash10-1030-9000000000-bdb8489e61d72e7f9231
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  39.0303 1.3 149
  43.0323 0.5 57
  44.0611 0.5 57
  45.0017 0.6 68
  51.0285 5 574
  52.0354 0.5 57
  53.0437 5.4 620
  54.0385 1.5 172
  55.0341 0.5 57
  55.0455 0.9 103
  56.0543 3.8 436
  57.0483 1.7 195
  58.0708 0.6 68
  58.9996 2.1 241
  65.0429 3.1 355
  66.0494 1.2 137
  67.0449 0.9 103
  68.0538 2.1 241
  68.9828 0.8 91
  70.0674 0.4 45
  71.0002 0.6 68
  74.0094 0.6 68
  77.0415 8.7 999
  77.0669 0.5 57
  78.0357 1.1 126
  78.0481 0.9 103
  79.0208 0.7 80
  79.0436 0.4 45
  79.0563 1.1 126
  80.0171 0.6 68
  80.0509 2.1 241
  81.0348 4 459
  81.046 3.2 367
  82.0545 1.7 195
  83.0638 0.6 68
  89.04 0.8 91
  91.0554 0.9 103
  92.0495 1 114
  93.0614 0.8 91
  94.0431 0.8 91
  94.0654 1.6 183
  95.0622 0.6 68
  96.0683 1.5 172
  97.0102 1 114
  97.0765 2.4 275
  102.0364 1.7 195
  104.0503 0.9 103
  105.0409 0.4 45
  105.0544 0.5 57
  106.064 0.5 57
  119.0603 0.7 80
  132.0438 0.6 68
//