ACCESSION: MSBNK-BAFG-CSL2311095114
RECORD_TITLE: Desmethylranitidine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0f8a-6900000000-9c6f5d2f698b72dca0d6
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  42.0455 1.3 25
  53.0465 2.7 53
  55.0453 1.6 31
  56.0554 3.1 61
  67.0617 0.9 17
  68.0527 2.4 47
  69.0618 0.7 13
  71.0655 1.2 23
  77.0418 5.8 115
  78.048 1 19
  79.0555 2.7 53
  80.0528 2.5 49
  81.0364 39.3 785
  82.0534 1.5 29
  83.0634 5 99
  84.0693 1.3 25
  85.042 0.7 13
  88.0234 1.1 21
  91.0564 1.9 37
  93.0597 1.4 27
  94.0458 1 19
  94.0663 4.1 81
  95.0526 2.3 45
  96.0678 0.6 11
  96.0814 3.2 63
  97.0111 2.6 51
  97.0773 22.2 443
  98.0843 4.3 85
  102.0379 50 999
  104.0501 3.7 73
  105.0601 0.9 17
  106.0658 2.6 51
  107.0497 12.1 241
  108.0586 1 19
  108.0802 1 19
  109.075 1.5 29
  110.062 1.2 23
  115.0296 1.2 23
  117.0495 2.2 43
  118.0649 4.2 83
  119.0585 0.9 17
  120.0696 1 19
  120.0816 1.4 27
  121.0763 5.7 113
  122.06 0.8 15
  123.0259 1.5 29
  124.0743 0.8 15
  125.0058 19.7 393
  126.0119 0.6 11
  129.0482 2.3 45
  130.0566 7.8 155
  131.0641 1.9 37
  132.0439 8.3 165
  132.0807 0.8 15
  133.011 0.6 11
  133.0522 5.4 107
  133.0749 1.9 37
  134.0604 1.2 23
  134.083 0.6 11
  135.0332 0.9 17
  135.0918 5.6 111
  136.0765 0.5 9
  137.0058 0.6 11
  139.0345 0.9 17
  146.061 1.3 25
  147.0597 0.7 13
  147.0897 1.5 29
  148.076 6.3 125
  149.07 1.4 27
  150.0374 2.2 43
  151.0202 0.7 13
  152.0527 0.6 11
  159.0462 1 19
  160.0801 0.5 9
  163.0862 2.1 41
  167.0635 1 19
  177.1027 1.9 37
  178.0311 1.5 29
  192.0523 0.9 17
//