ACCESSION: MSBNK-BAFG-CSL2311094261
RECORD_TITLE: N-desmethyl-diphenhydramine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0gb9-0900000000-e4debd20ca972dd1aede
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0432 6.3 23
  76.0334 3.2 12
  77.0413 5.3 20
  78.0491 6.1 23
  89.0402 11.1 42
  91.0556 4.3 16
  102.0471 15.6 59
  115.0547 74.8 283
  125.0387 3.1 11
  126.0461 20.7 78
  127.0539 8.5 32
  128.0619 39.7 150
  139.0542 28.6 108
  141.0701 9.7 36
  150.0464 19.3 73
  151.0544 62.2 236
  152.0621 136.5 518
  163.054 33.7 127
  164.0618 64.2 243
  165.0699 263.2 999
  166.0781 5.4 20
//