ACCESSION: MSBNK-BAFG-CSL2311093974
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fai-9200000000-c344745bae6850575120
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  42.042 2.3 106
  43.0246 0.5 23
  51.0272 2.3 106
  52.0368 0.8 37
  53.0439 8.3 383
  54.0389 0.9 41
  55.0463 2.4 111
  55.0585 0.4 18
  56.0543 7 323
  57.0486 1.8 83
  57.0646 0.8 37
  58.0357 0.4 18
  58.0697 0.8 37
  58.9992 3.8 175
  60.0073 0.6 27
  65.0428 3.5 161
  66.0502 1.2 55
  67.0438 0.8 37
  67.0557 1 46
  68.0532 2.8 129
  68.9825 0.5 23
  69.0561 0.6 27
  70.0674 0.8 37
  70.9968 0.4 18
  74.0072 0.5 23
  77.041 18 832
  78.0356 2.5 115
  78.0476 2.3 106
  79.0563 3.8 175
  80.0161 0.7 32
  80.0292 0.4 18
  80.0508 4.5 208
  81.0359 21.6 999
  82.0544 3.1 143
  82.0699 0.7 32
  82.0827 0.4 18
  83.0623 1.1 50
  85.0414 0.9 41
  88.0218 1 46
  89.0393 1.1 50
  90.0413 0.5 23
  91.0549 2.3 106
  92.0506 1 46
  93.0586 2.6 120
  94.0429 1 46
  94.0649 3.6 166
  95.049 0.4 18
  96.0697 3.4 157
  97.0108 2.3 106
  97.0761 11.9 550
  97.1073 0.5 23
  102.0373 13.4 619
  104.0495 4.1 189
  105.0328 0.7 32
  105.0498 1.3 60
  106.0401 0.6 27
  106.0645 1.2 55
  107.0494 5.1 235
  107.07 0.4 18
  108.0451 0.5 23
  109.0744 0.4 18
  110.0715 0.6 27
  116.0469 0.7 32
  117.0566 2.1 97
  118.0652 1.3 60
  119.0589 1.9 87
  120.0684 0.9 41
  121.074 0.5 23
  125.0051 0.9 41
  129.0475 1 46
  130.0647 0.7 32
  132.0436 4 185
  133.0525 1.2 55
  133.0756 0.8 37
  148.0656 0.5 23
//