ACCESSION: MSBNK-Athens_Univ-AU267105
RECORD_TITLE: Diphenhydramine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.467 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$FOCUSED_ION: BASE_PEAK 256.1693
MS$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$SPLASH: splash10-0gb9-0900000000-ba039596b2eeb1635716
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -5.01
  128.0611 C10H8+ 1 128.0621 -7.21
  139.0528 C11H7+ 1 139.0542 -10.42
  141.0688 C11H9+ 1 141.0699 -7.63
  150.0452 C12H6+ 1 150.0464 -8.04
  151.053 C12H7+ 1 151.0542 -8.03
  152.0611 C12H8+ 1 152.0621 -6.54
  153.0645 C11[13]CH8+ 1 153.066 -9.45
  163.0529 C13H7+ 1 163.0542 -8.36
  164.0604 C13H8+ 1 164.0621 -10.24
  165.069 C13H9+ 1 165.0699 -5.61
  166.0753 C13H10+ 1 166.0777 -14.69
  167.0839 C13H11+ 1 167.0855 -9.76
  168.0874 C12[13]CH11+ 1 168.0894 -12.32
  169.0636 C12H9O+ 1 169.0648 -7.29
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  115.0537 20492 9
  128.0611 95728 43
  139.0528 15812 7
  141.0688 92156 42
  150.0452 12324 5
  151.053 42528 19
  152.0611 1763812 805
  153.0645 180252 82
  163.0529 17052 7
  164.0604 26724 12
  165.069 2187804 999
  166.0753 575212 262
  167.0839 297348 135
  168.0874 31268 14
  169.0636 52324 23
//