ACCESSION: MSBNK-BAFG-CSL2311094259
RECORD_TITLE: N-desmethyl-diphenhydramine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-01p9-9700000000-c8335e79a113213e2233
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  60.0047 1.5 79
  65.0426 4.6 244
  73.0119 2.2 116
  74.0187 17 903
  75.0262 5.7 302
  76.0333 4.5 239
  77.0405 4.7 249
  78.0483 1.2 63
  84.0025 0.8 42
  85.0085 6 318
  86.016 11 584
  87.0249 8.2 435
  88.0337 1.1 58
  89.0394 10.4 552
  97.0071 1.5 79
  98.0157 10.7 568
  99.0226 1.8 95
  100.0306 0.9 47
  102.0461 1.8 95
  109.0056 1.9 100
  110.0142 4.9 260
  111.0227 2 106
  113.038 3.8 201
  114.0456 0.7 37
  115.0537 5 265
  122.0159 2 106
  123.0239 0.5 26
  126.0448 2.1 111
  127.0536 0.7 37
  134.0168 0.4 21
  137.0394 3.2 170
  138.0452 1.1 58
  139.0527 3.4 180
  149.037 0.9 47
  150.046 4.2 223
  151.0561 0.5 26
  161.0383 4.8 255
  162.0467 7.9 419
  163.0538 18.8 999
  164.0584 1.6 85
  165.0664 1 53
//