ACCESSION: MSBNK-BAFG-CSL2311094252
RECORD_TITLE: N-desmethyl-diphenhydramine; LC-ESI-QTOF; MS2; 120 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$NAME: N-desmethyl-diphenhydramine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₆H₁₉NO
CH$EXACT_MASS: 241.1467
CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2
CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
CH$LINK: CAS 17471-10-2
CH$LINK: INCHIKEY AGSLYHYWLYGAOU-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 7.557 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 242.1539
MS$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$SPLASH: splash10-03y0-4900000000-317823b93f4d75ea97d9
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  60.0057 0.9 15
  65.0432 10 176
  73.0107 1 17
  74.0183 13.4 236
  75.0258 7 123
  76.0334 9.7 171
  77.0415 9.1 160
  78.049 4 70
  85.0092 3.2 56
  86.0167 8.5 150
  87.0242 9.2 162
  88.0328 1.2 21
  89.04 24.2 427
  91.0546 1.4 24
  97.0074 0.8 14
  98.0168 8.5 150
  99.0228 3.5 61
  100.0312 2 35
  101.0388 1.1 19
  102.0469 10.3 182
  109.0075 0.9 15
  110.014 3.5 61
  111.0225 2.1 37
  113.0379 7.5 132
  114.0475 1.5 26
  115.054 27.7 489
  122.0132 1.3 22
  123.0239 0.7 12
  125.0394 3 53
  126.0459 10.6 187
  127.055 3 53
  128.0605 1.3 22
  137.0382 4.9 86
  138.0471 2.8 49
  139.0539 18.6 328
  149.039 2 35
  150.0462 17.8 314
  151.0535 7.5 132
  152.0625 1.9 33
  161.0372 3.3 58
  162.0464 10.3 182
  163.0543 56.5 999
  164.0619 14.9 263
  165.0692 10.8 190
//