ACCESSION: MSBNK-BAFG-CSL2311093962
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0fai-9200000000-ab14f727c8d133b2a6b7
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  42.0423 2.7 168
  51.0304 3.2 199
  52.0356 0.7 43
  53.0451 8.3 518
  54.04 1.2 74
  55.0223 0.7 43
  55.0473 1.4 87
  56.0554 5.4 337
  57.0498 2.8 174
  57.0698 0.4 24
  58.0348 0.6 37
  58.0721 1.1 68
  59 3.6 224
  60.0078 0.5 31
  65.0424 3.4 212
  66.0509 1.1 68
  67.045 1.1 68
  67.0588 0.9 56
  68.0531 2.2 137
  69.0479 0.6 37
  70.0684 1.4 87
  70.9976 0.5 31
  74.009 0.7 43
  77.0414 14.8 924
  77.0749 0.4 24
  78.0359 1.3 81
  78.048 1.5 93
  79.0435 0.5 31
  79.0567 1.8 112
  80.0169 0.8 49
  80.051 4.4 274
  81.0364 16 999
  82.055 2.3 143
  83.0611 1.2 74
  88.024 0.7 43
  89.0395 1.5 93
  90.0469 0.5 31
  91.0552 1.9 118
  92.051 1.4 87
  93.059 2.2 137
  94.0424 1.7 106
  94.0665 3 187
  95.0547 0.8 49
  95.0725 0.7 43
  96.0697 2.7 168
  97.0113 1 62
  97.0229 0.5 31
  97.0773 6.8 424
  102.0377 7.6 474
  103.0414 0.4 24
  104.0495 2.5 156
  105.0379 0.8 49
  105.0571 0.6 37
  106.0398 0.5 31
  106.0665 1.2 74
  107.0483 1.9 118
  107.0623 0.6 37
  108.0808 0.7 43
  116.0494 0.5 31
  117.0505 0.7 43
  117.0605 0.5 31
  118.0645 0.7 43
  119.0596 1.6 99
  120.0708 0.5 31
  123.0257 0.5 31
  125.0044 0.5 31
  129.0461 0.7 43
  132.0442 2.3 143
  133.0522 1 62
//