ACCESSION: MSBNK-BAFG-CSL2311094262
RECORD_TITLE: N-desmethyl-diphenhydramine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0i00-1900000000-77fcb70593366e748ac9
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.0285 1.9 29
  65.0435 7.9 122
  74.0184 6.2 96
  75.0256 3.7 57
  76.0338 7.9 122
  77.0413 7.8 120
  78.0498 6.3 97
  86.0182 2.8 43
  87.0248 4.6 71
  88.0356 0.6 9
  89.0404 19.9 308
  91.0561 3 46
  98.0157 3 46
  99.0229 1.8 27
  100.0315 1.4 21
  101.0401 1.3 20
  102.0472 16 247
  111.0234 0.9 13
  113.0395 4.9 75
  114.047 1 15
  115.0543 52.5 813
  125.0389 3.1 48
  126.0461 20.5 317
  127.0547 6.2 96
  128.0628 10.1 156
  137.0378 1.9 29
  138.0461 1.9 29
  139.0539 31.5 487
  141.0725 0.8 12
  149.0366 1.8 27
  150.047 24.6 381
  151.0546 28.6 442
  152.062 20.4 315
  161.038 0.8 12
  162.0444 5 77
  163.0544 57.3 887
  164.062 43 666
  165.0698 64.5 999
//