ACCESSION: MSBNK-Athens_Univ-AU267104
RECORD_TITLE: Diphenhydramine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.469 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$FOCUSED_ION: BASE_PEAK 256.1696
MS$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$SPLASH: splash10-014i-0900000000-54bf70a0e85cb1700f16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0613 C10H8+ 1 128.0621 -5.76
  141.0691 C11H9+ 1 141.0699 -5.8
  151.0532 C12H7+ 1 151.0542 -6.5
  152.0613 C12H8+ 1 152.0621 -4.96
  153.0647 C11[13]CH8+ 1 153.066 -8.2
  164.0608 C13H8+ 1 164.0621 -7.75
  165.0691 C13H9+ 1 165.0699 -4.56
  166.076 C13H10+ 1 166.0777 -10.22
  167.0848 C13H11+ 1 167.0855 -4.63
  168.0881 C12[13]CH11+ 1 168.0894 -7.95
  169.0637 C12H9O+ 1 169.0648 -6.33
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  128.0613 32680 18
  141.0691 40904 22
  151.0532 27788 15
  152.0613 1457724 809
  153.0647 140880 78
  164.0608 11904 6
  165.0691 1587640 881
  166.076 523440 290
  167.0848 1798344 999
  168.0881 167924 93
  169.0637 38584 21
//