ACCESSION: MSBNK-BAFG-CSL2311094250
RECORD_TITLE: N-desmethyl-diphenhydramine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-01p9-9400000000-83ea0336ad1954579f7a
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  65.0429 2.8 152
  73.0112 3.2 174
  74.0188 18.3 999
  75.0246 4.4 240
  76.0322 1.7 92
  77.0433 2.1 114
  78.0489 0.6 32
  84.0039 1.9 103
  85.0098 9.7 529
  86.0172 13.1 715
  87.0245 7.6 414
  88.0313 0.8 43
  89.0399 6.6 360
  97.0086 2 109
  98.0159 10 545
  99.0243 1.5 81
  102.0469 0.8 43
  109.0092 3.3 180
  110.0154 4.7 256
  111.0235 2.1 114
  113.0399 2.4 131
  115.0547 2.6 141
  122.0134 1.9 103
  123.0223 0.4 21
  126.0437 0.7 38
  134.0145 0.9 49
  137.0374 1.9 103
  138.0495 0.6 32
  139.0555 1.4 76
  150.0473 2.2 120
  161.0378 4.2 229
  162.0464 5.8 316
  163.0537 10.3 562
  164.0585 0.7 38
//