ACCESSION: MSBNK-BAFG-CSL2311093973
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0fc1-1900000000-495f7f507b82e72d1b02
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  56.0546 1.7 18
  68.055 0.9 10
  71.0632 1.2 13
  81.036 19.4 215
  82.0666 1 11
  83.0613 2.8 31
  84.0701 4.8 53
  88.0221 3.1 34
  94.066 1.9 21
  95.0508 5.3 58
  97.0124 1 11
  97.0769 21.6 240
  98.085 36 400
  101.0292 2.4 26
  102.0382 76.5 851
  106.0656 1.1 12
  107.0492 8.1 90
  108.0801 1.4 15
  110.0598 3.9 43
  110.0968 7.6 84
  114.079 0.9 10
  115.0318 2.2 24
  117.0493 2.9 32
  118.0329 2.8 31
  121.0759 6.1 67
  122.0854 0.9 10
  124.0757 9.6 106
  125.006 82.1 913
  129.0481 3 33
  130.0564 89.8 999
  131.063 0.9 10
  132.044 2.3 25
  133.0522 3.2 35
  134.0599 0.9 10
  135.0256 2 22
  135.0924 9.3 103
  136.0764 1 11
  138.092 2.3 25
  144.0742 1 11
  145.0437 1.3 14
  147.0673 2.7 30
  147.0904 1 11
  148.0756 15.7 174
  149.0702 4.4 48
  150.0373 1 11
  151.021 1.2 13
  153.0378 2.8 31
  159.0453 1.1 12
  163.0873 6.8 75
  164.0953 4.6 51
  165.103 14.6 162
  167.0646 6.5 72
  170.063 2.9 32
  176.0495 29.5 328
  177.1027 12.7 141
  178.0327 4.5 50
  178.112 1.5 16
  181.0788 9.6 106
  191.1182 16.4 182
  192.0485 5.4 60
  193.0569 2.6 28
  194.0625 1.4 15
  209.0747 1.8 20
  223.0915 1.8 20
  224.0978 1.5 16
//