ACCESSION: MSBNK-BAFG-CSL2311093495
RECORD_TITLE: 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$NAME: Diphenhydramine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₂₁NO
CH$EXACT_MASS: 255.1623
CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2
CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
CH$LINK: CAS 58-73-1
CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-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 7.721 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696
MS$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$SPLASH: splash10-0i00-1900000000-53b1686b75b53e7198f2
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0436 19.6 64
  74.0191 11.4 37
  75.026 7.2 23
  76.0342 15.7 51
  77.0421 19.3 63
  78.0495 18.5 60
  86.0175 6 19
  87.0245 9 29
  89.0404 45.2 147
  91.0567 10 32
  98.0155 7.3 23
  99.0234 4.1 13
  100.0296 3.7 12
  102.0471 48.6 158
  113.0388 10.9 35
  115.0543 159.7 522
  125.0383 9.2 30
  126.0466 60.8 198
  127.0543 19.2 62
  128.0618 39.9 130
  137.0385 3.5 11
  138.0468 5 16
  139.0545 88.6 289
  141.0693 5.1 16
  149.0389 4 13
  150.0463 62.5 204
  151.0545 110.8 362
  152.0621 98.6 322
  162.046 8.2 26
  163.0548 143.8 470
  164.062 139.1 455
  165.0698 305.4 999
//