ACCESSION: MSBNK-BAFG-CSL2311095113
RECORD_TITLE: Desmethylranitidine; 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$NAME: Desmethylranitidine
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₂H₂₀N₄O₃S
CH$EXACT_MASS: 300.1256
CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC
CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3
CH$LINK: CAS 66357-25-3
CH$LINK: INCHIKEY WZLBVRXZNDXPPW-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 4.769 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 301.1329
MS$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$SPLASH: splash10-0fc1-2900000000-75e98b8bb5c099a69313
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  53.0473 0.7 15
  55.0453 0.8 17
  56.055 1.3 28
  67.056 0.5 10
  68.0509 1.2 26
  71.07 0.6 13
  77.042 1.2 26
  78.046 0.6 13
  79.0553 0.9 19
  80.0533 0.9 19
  81.0365 20.3 441
  81.0674 0.5 10
  83.0508 0.6 13
  83.0626 1.6 34
  83.0758 0.6 13
  84.069 2.6 56
  88.0255 2.2 47
  91.0553 0.9 19
  93.0607 0.8 17
  94.0434 0.7 15
  94.0658 1.7 37
  95.051 2.6 56
  96.0827 3.5 76
  97.0128 1.4 30
  97.0769 15.2 330
  98.0844 17.7 385
  101.0291 1.4 30
  102.0377 45.8 996
  104.0498 1.2 26
  106.0653 1 21
  107.0494 8.2 178
  108.0558 0.6 13
  108.0783 0.5 10
  109.0726 1 21
  110.0615 2.2 47
  113.0722 0.5 10
  114.0821 0.7 15
  115.0335 1.7 37
  117.0517 2.3 50
  118.0315 1.3 28
  118.0665 1.1 23
  119.0527 0.7 15
  120.0669 0.7 15
  121.0756 4.4 95
  122.0623 0.8 17
  123.0247 0.6 13
  124.0352 0.5 10
  124.0753 7.1 154
  125.0056 45.9 999
  126.0162 0.5 10
  129.0502 2.9 63
  130.0559 43.8 953
  131.062 1.4 30
  132.0437 3.3 71
  133.0497 4.8 104
  133.079 1 21
  134.0603 1.2 26
  135.0262 1.1 23
  135.0921 6.5 141
  144.0765 2 43
  145.0421 1 21
  145.0777 0.6 13
  146.0566 0.8 17
  147.0664 1.2 26
  147.093 0.8 17
  148.0756 8.9 193
  148.0987 0.9 19
  149.0706 2.6 56
  150.0359 1 21
  151.0227 1.5 32
  152.0256 0.5 10
  152.0515 0.6 13
  153.036 2 43
  154.0576 0.8 17
  159.0461 0.8 17
  163.0865 3.6 78
  164.0934 2.7 58
  165.1026 6.8 148
  167.0649 2.5 54
  170.064 2.7 58
  176.0483 28.6 622
  176.0939 0.6 13
  177.1008 8.3 180
  178.0328 2.6 56
  181.0795 4.5 97
  191.1179 9.4 204
  192.0477 3.9 84
  193.0536 1.4 30
  195.0924 0.5 10
  209.075 0.6 13
  223.0913 1.6 34
  224.0974 3.9 84
  270.0889 1.2 26
//