ACCESSION: MSBNK-BAFG-CSL2311095118
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$SPLASH: splash10-0fc1-2900000000-7e1e3d3e9b76146b310f
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  68.0577 1.1 16
  69.0628 0.7 10
  71.0634 1 15
  79.0558 0.7 10
  80.0515 0.9 13
  81.0362 18 275
  82.0678 0.7 10
  83.0619 3.2 49
  84.0694 3.4 52
  88.0234 1.6 24
  91.0551 0.8 12
  94.0432 0.7 10
  94.0672 1.9 29
  95.0495 3.4 52
  96.0827 3.4 52
  97.0138 1.4 21
  97.0771 18.2 278
  98.0849 19.1 292
  101.0293 1.1 16
  102.0374 64.5 988
  106.0654 0.8 12
  107.0496 6.9 105
  108.0593 1 15
  110.0606 2.5 38
  113.0708 0.7 10
  115.0324 1.4 21
  117.0505 1.9 29
  118.0308 1.7 26
  118.0652 1.1 16
  120.0782 0.9 13
  121.0766 5.5 84
  124.0336 0.8 12
  124.0761 6.2 94
  125.0054 65.2 999
  129.0452 3.5 53
  130.056 54 827
  131.0671 1.4 21
  132.0438 2.6 39
  133.053 2.9 44
  133.0772 0.9 13
  134.0811 1 15
  135.0266 1.4 21
  135.0924 8.6 131
  137.1073 0.8 12
  140.0553 0.7 10
  145.0444 0.7 10
  147.0681 1.2 18
  148.0759 12.7 194
  149.0715 3.2 49
  151.0226 1.5 22
  152.0343 0.8 12
  153.0415 1.6 24
  159.0444 1.2 18
  163.0857 5.2 79
  164.0947 2.6 39
  165.102 7.9 121
  167.063 3.3 50
  170.0618 1.1 16
  176.0477 10.2 156
  177.101 11.2 171
  178.0306 3.4 52
  178.1074 0.7 10
  181.0783 4.5 68
  191.1186 7.9 121
  192.0476 4.8 73
  193.0561 1 15
  194.0645 1.4 21
  209.0738 1.1 16
  223.0901 1.4 21
  224.0948 0.7 10
//