ACCESSION: MSBNK-Athens_Univ-AU267106
RECORD_TITLE: Diphenhydramine; LC-ESI-QTOF; MS2; CE: Ramp 20.0-30.0 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2671

CH$NAME: Diphenhydramine
CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO
CH$EXACT_MASS: 255.1623143
CH$SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
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$LINK: CHEBI 4636
CH$LINK: KEGG D00300
CH$LINK: PUBCHEM CID:3100
CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2989
CH$LINK: COMPTOX DTXSID4022949

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.0-30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.424 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 256.1698
MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0900000000-82765ccbe5bed9db261f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0613 C12H8+ 1 152.0621 -4.67
  153.0647 C11[13]CH8+ 1 153.066 -7.97
  165.0692 C13H9+ 1 165.0699 -4.25
  166.0759 C13H10+ 1 166.0777 -10.84
  167.0856 C13H11+ 1 167.0855 0.18
  168.0883 C12[13]CH11+ 1 168.0894 -6.8
  169.0916 C11[13]C2H11+ 1 169.0928 -7.02
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  152.0613 174224 134
  153.0647 19764 15
  165.0692 221016 169
  166.0759 83932 64
  167.0856 1298860 999
  168.0883 264536 203
  169.0916 13932 10
//