ACCESSION: MSBNK-BAFG-CSL2311093968
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0ugj-3900000000-c9ff7b3961b8d8c190d2
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  53.0446 1.1 13
  55.0482 1.4 17
  56.0551 3.4 42
  68.0526 1.3 16
  69.0608 0.8 10
  71.0634 1.7 21
  77.0417 1.2 15
  79.056 1.1 13
  80.0519 1.1 13
  81.0361 38.4 485
  82.0667 1.8 22
  83.062 3.7 46
  84.0694 5.6 70
  86.0077 1.1 13
  88.0225 2 25
  91.055 1.2 15
  94.0418 1.4 17
  94.0666 4.1 51
  95.0491 4.2 53
  95.0723 1.1 13
  96.069 0.9 11
  97.0118 1.8 22
  97.0771 31.4 397
  98.0851 18.4 232
  101.0302 2.1 26
  102.0383 79 999
  104.0502 1.2 15
  106.0647 1.8 22
  107.0493 15.6 197
  108.0806 1.9 24
  109.0705 2.1 26
  110.0597 2.5 31
  110.0964 5.7 72
  115.032 1.9 24
  117.0478 3.7 46
  118.0319 1.3 16
  118.0647 2.5 31
  120.0807 1.8 22
  121.0756 8.4 106
  122.0587 1.2 15
  122.0831 1.3 16
  124.0762 4.7 59
  125.0059 57.6 728
  129.0475 4.3 54
  130.0559 34.2 432
  131.0625 1.5 18
  132.0434 5.7 72
  132.079 1 12
  133.0518 6.7 84
  134.0603 1.6 20
  135.0258 1 12
  135.092 10.6 134
  137.107 1.2 15
  138.0903 1.3 16
  139.034 1.3 16
  146.061 0.9 11
  147.0673 1.8 22
  147.091 1.7 21
  148.0758 17.4 220
  149.0712 4.5 56
  150.0378 1.6 20
  151.0203 2.1 26
  153.0425 1.2 15
  159.0447 1.3 16
  163.0862 5.7 72
  164.0951 1.3 16
  165.1013 5.2 65
  167.0644 2.9 36
  176.0493 3.4 42
  177.1021 9.3 117
  178.0317 5.2 65
  181.0799 3.1 39
  191.1167 2.9 36
  192.0483 3.9 49
  223.0892 1 12
//