ACCESSION: MSBNK-BAFG-CSL2311093966
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0059-1900000000-67fbf1a8f105b4c7c369
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  81.0354 5.6 25
  88.0223 6 27
  95.0499 5.8 26
  97.0765 9.7 44
  98.0849 61.1 282
  102.0374 38.2 176
  107.0484 2.6 12
  110.0606 2.4 11
  110.0965 6.2 28
  114.0789 3.7 17
  117.0478 3.1 14
  118.032 3.8 17
  124.0755 28.9 133
  125.0059 85.1 393
  129.0488 3.3 15
  130.0562 153.7 709
  135.0913 5.7 26
  138.0916 10.4 48
  144.0766 17.2 79
  145.0426 2.9 13
  146.0512 2.8 12
  148.0749 6.8 31
  153.0368 11.3 52
  163.0861 4.1 18
  164.0937 7.5 34
  165.1024 20.9 96
  167.0633 7.6 35
  170.0635 16 73
  176.0494 216.3 999
  177.1015 14.3 66
  178.1096 4.6 21
  181.0789 17.3 79
  191.118 35.9 165
  192.0476 3.9 18
  193.0554 9.9 45
  195.0709 2.2 10
  223.0884 2.7 12
  224.0975 37.4 172
  270.0903 7.4 34
  315.1479 3.4 15
//