ACCESSION: MSBNK-BAFG-CSL2311093967
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$SPLASH: splash10-0fc1-1900000000-17976b36ab51f3be44da
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  55.05 1 15
  56.0553 1.6 24
  68.0555 1.1 17
  79.0591 0.9 13
  81.0355 20 309
  82.0692 0.9 13
  83.0613 2.5 38
  84.0692 2.7 41
  85.0422 0.7 10
  88.0223 3.2 49
  94.0666 1.5 23
  95.0497 4.4 68
  95.0725 0.7 10
  97.0117 1 15
  97.0767 17.8 275
  98.0848 26.6 411
  101.0298 2.1 32
  102.0378 56.3 870
  104.0499 1 15
  106.0649 0.8 12
  107.0493 6.8 105
  108.0795 1.6 24
  109.0751 0.7 10
  110.06 2 30
  110.0952 4.8 74
  114.079 1.1 17
  115.0324 1.2 18
  117.048 2.5 38
  118.0319 1.9 29
  118.0656 1.1 17
  121.0759 5.4 83
  123.026 0.7 10
  124.0751 9.5 146
  125.0058 59.9 926
  126.0139 0.9 13
  129.048 3.4 52
  130.0562 64.6 999
  131.0638 1.2 18
  132.0444 2.3 35
  132.0779 0.7 10
  133.0519 2.5 38
  133.0732 0.7 10
  135.0278 1.5 23
  135.0913 8.6 132
  138.0913 3 46
  140.0537 0.7 10
  144.077 4.8 74
  145.0438 0.7 10
  146.0547 0.9 13
  147.0691 1.2 18
  147.0899 1.3 20
  148.0758 12.2 188
  149.0713 2.8 43
  150.0361 0.8 12
  151.0214 1.5 23
  153.0375 3.8 58
  159.0438 0.9 13
  160.0776 0.7 10
  163.0873 4.7 72
  164.0952 3.3 51
  165.1031 8.9 137
  167.0634 3.6 55
  170.0636 4.6 71
  176.0495 48.1 743
  177.1028 8.7 134
  178.0332 4.1 63
  178.1112 1.5 23
  181.0806 6.2 95
  191.1183 11.9 184
  192.0477 3.2 49
  193.0565 3.2 49
  194.0622 1 15
  195.0745 1 15
  209.0729 1.3 20
  223.0937 1.2 18
  224.0983 8.9 137
  270.092 3.2 49
  315.1488 2.9 44
//