ACCESSION: MSBNK-BAFG-CSL2311093970
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0uea-5900000000-fa7017a4d81d50adf423
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  42.0435 2.5 34
  53.0443 2.4 33
  55.0466 2.4 33
  56.0539 5.7 79
  57.0497 1.1 15
  58.0693 1.1 15
  60.0064 0.9 12
  68.0525 2.3 32
  71.0629 2 27
  77.0421 4.4 61
  78.0488 1.1 15
  79.0561 2.2 30
  80.0504 2.3 32
  81.036 52.7 737
  82.0557 0.8 11
  82.0655 1.1 15
  83.0619 5.4 75
  84.0703 2.8 39
  88.0232 2 27
  91.0543 2.1 29
  93.0569 1 13
  93.0702 0.9 12
  94.0442 1.6 22
  94.0661 6 83
  95.0505 3.5 48
  95.0735 1.2 16
  96.0695 1.5 20
  97.0117 2.3 32
  97.0769 32.9 460
  98.0843 8.7 121
  101.0298 1.4 19
  102.0381 71.4 999
  104.0497 4 55
  105.0572 0.9 12
  106.0659 1.9 26
  107.0495 17.1 239
  108.0563 1.6 22
  108.0802 1.7 23
  109.0759 1.3 18
  110.063 1.7 23
  110.0961 3.1 43
  115.034 2 27
  117.0516 3.1 43
  118.065 4.2 58
  119.0578 1.1 15
  120.0696 0.8 11
  120.0804 2.2 30
  121.0759 8.9 124
  122.0592 1.4 19
  122.0849 0.9 12
  123.0264 1.4 19
  124.0754 1.5 20
  125.0056 30.2 422
  129.0473 4.5 62
  130.0552 13.2 184
  131.0257 0.9 12
  131.0617 1.2 16
  132.0437 8.7 121
  132.0781 1.3 18
  133.052 7.1 99
  133.0754 1.9 26
  134.06 1.8 25
  134.0823 1.1 15
  135.0257 1.6 22
  135.0914 9.5 132
  136.0731 0.9 12
  137.1065 1.2 16
  139.0325 1.8 25
  140.0529 1 13
  144.0679 0.8 11
  145.0758 0.9 12
  146.0611 1.7 23
  147.0908 1.6 22
  148.0757 10.3 144
  148.0949 0.7 9
  149.0699 3.4 47
  150.0366 1.7 23
  151.022 1.6 22
  159.046 1.1 15
  160.0783 1.2 16
  163.0876 3.5 48
  165.1024 1.4 19
  167.0634 1.4 19
  177.1028 3.7 51
  178.0317 2.9 40
  192.0468 2.3 32
//