ACCESSION: MSBNK-BAFG-CSL2311093961
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0f89-8900000000-fe3ff722a01c4d55c023
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  42.0426 2.2 42
  44.0583 0.9 17
  53.0438 4.8 92
  54.0413 1.2 23
  55.047 3.4 65
  56.0538 6 115
  57.0498 1.8 34
  57.0607 0.6 11
  58.0697 1.5 28
  59.0011 1.3 25
  60.0066 1.5 28
  65.0422 1.1 21
  67.0574 1.5 28
  68.0532 2.6 50
  68.0686 0.5 9
  70.0686 0.9 17
  71.0628 0.9 17
  77.0412 9 173
  78.0369 1.2 23
  78.051 1.4 27
  79.0567 5.2 100
  80.0144 0.5 9
  80.052 4 77
  81.0362 47.6 919
  82.0545 2.2 42
  82.0665 1 19
  83.0613 5.1 98
  84.0701 1.2 23
  85.043 1 19
  88.0232 1.3 25
  91.0557 3.4 65
  92.0508 0.8 15
  93.0585 2.8 54
  94.0418 1.5 28
  94.0661 6.7 129
  95.0498 1.5 28
  95.0716 1.8 34
  96.0691 2.3 44
  97.0103 2.7 52
  97.077 31.1 600
  98.0844 3.4 65
  101.0289 0.6 11
  102.0384 51.7 999
  103.0569 0.7 13
  104.0502 7.3 141
  105.0568 0.8 15
  106.0652 3.1 59
  107.0499 18 347
  108.056 0.9 17
  108.0804 2.4 46
  109.009 0.6 11
  109.076 0.8 15
  110.06 0.6 11
  110.0695 0.7 13
  110.0963 1.9 36
  112.0212 0.7 13
  114.0358 0.7 13
  115.032 1.1 21
  117.0535 3.2 61
  118.0652 4.2 81
  119.0599 1 19
  120.0457 0.6 11
  120.0686 2 38
  120.0795 1 19
  121.0753 5.5 106
  122.0594 1.7 32
  122.0841 0.9 17
  123.0253 1.7 32
  125.0057 14 270
  126.0168 0.6 11
  129.0482 3.3 63
  130.0566 5.4 104
  131.0674 1.7 32
  132.0442 9 173
  132.0806 0.9 17
  133.0519 9.5 183
  133.0755 1.4 27
  134.0609 1.9 36
  134.0827 0.6 11
  135.0279 0.8 15
  135.0913 3.9 75
  136.0744 0.6 11
  137.0105 0.6 11
  139.0311 1.3 25
  146.0603 1.1 21
  147.0651 0.9 17
  147.0912 1 19
  148.0762 6.3 121
  149.0733 0.8 15
  150.0374 2.1 40
  151.0194 1.3 25
  159.0487 0.6 11
  163.0865 1.5 28
  167.0638 0.7 13
  177.1011 1.3 25
  178.0321 1.4 27
  192.047 0.7 13
//