ACCESSION: MSBNK-BAFG-CSL2311095112
RECORD_TITLE: Desmethylranitidine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fai-9300000000-ccaab411f74768c933df
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  42.0434 1.9 105
  51.0307 0.8 44
  53.0462 5.9 327
  54.041 0.6 33
  55.0488 1.2 66
  56.0556 3.8 210
  57.0519 1 55
  58.9993 1.9 105
  60.0079 0.4 22
  65.0418 1.7 94
  66.0543 0.8 44
  67.0586 1.1 61
  68.0531 2 111
  68.9843 0.5 27
  69.0498 0.4 22
  70.0707 0.5 27
  74.0091 0.5 27
  77.0417 11.3 627
  78.0374 0.8 44
  78.048 0.9 49
  79.0565 3.3 183
  80.0144 0.5 27
  80.0537 4.4 244
  81.0364 18 999
  82.0569 2 111
  83.064 1.3 72
  85.0395 0.5 27
  88.0237 0.8 44
  89.0393 0.7 38
  90.0475 0.5 27
  91.0556 2.1 116
  92.051 0.8 44
  93.0598 1.8 99
  94.0411 0.6 33
  94.0669 1.9 105
  95.0573 1.3 72
  96.0705 2 111
  96.0853 0.5 27
  97.0118 1.9 105
  97.0773 8.9 493
  102.0377 12.5 693
  104.0491 3.4 188
  106.066 1.5 83
  107.0495 4.3 238
  109.0762 0.7 38
  110.0739 0.5 27
  115.033 0.6 33
  116.0489 0.4 22
  117.0487 0.5 27
  117.058 0.5 27
  118.0619 1.2 66
  119.0572 1.2 66
  119.0679 0.5 27
  121.0773 1 55
  125.0068 1.3 72
  129.0481 0.6 33
  131.0596 0.5 27
  132.044 3.3 183
  133.0506 0.9 49
//