ACCESSION: MSBNK-BAFG-CSL2311094257
RECORD_TITLE: N-desmethyl-diphenhydramine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0j4r-3900000000-2585af2251b069a74cdb
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  51.0287 3.7 54
  60.0048 0.8 11
  65.0437 9.5 141
  73.0098 0.7 10
  74.0175 9.9 146
  75.0259 5.7 84
  76.0336 11 163
  77.0419 10.2 151
  78.0501 7.3 108
  85.0103 1.4 20
  86.0173 5.4 80
  87.0251 7.7 114
  88.032 1 14
  89.0404 25.9 384
  91.056 3.4 50
  98.0155 6.6 97
  99.0233 3.1 46
  100.0324 2.2 32
  101.0383 1.2 17
  102.0467 15.5 230
  110.0162 1.7 25
  111.024 1.5 22
  113.0386 6.1 90
  114.0452 1 14
  115.0539 41.4 614
  125.0383 3.3 48
  126.0468 16.8 249
  127.0525 5.4 80
  128.0615 5.5 81
  137.0389 3.5 51
  138.0453 3.3 48
  139.0538 25.8 382
  149.0394 1.5 22
  150.0467 24 356
  151.0545 18.5 274
  152.0618 7.5 111
  161.0386 2.3 34
  162.047 8.4 124
  163.0541 67.3 999
  164.0617 31.5 467
  165.0694 29.7 440
//