ACCESSION: MSBNK-BAFG-CSL2311093497
RECORD_TITLE: 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$NAME: Diphenhydramine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 7.721 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$SPLASH: splash10-0gb9-0900000000-1dd55b07ae007fbc910f
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0433 10.7 17
  77.0413 8 13
  78.0492 9.4 15
  89.0407 17 28
  91.0563 7.7 12
  102.0471 25.2 41
  115.0544 139.6 230
  126.0468 32.5 53
  127.0543 15.1 24
  128.0622 89.9 148
  139.0542 53.8 88
  141.0702 30 49
  150.0461 33.2 54
  151.0542 116.5 192
  152.0618 364.7 602
  163.0544 56.3 93
  164.0621 119.9 198
  165.0692 604.7 999
  166.0778 19.5 32
//