ACCESSION: MSBNK-Eawag-EQ335205
RECORD_TITLE: Diphenhydramine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3352

CH$NAME: Diphenhydramine
CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO
CH$EXACT_MASS: 255.16231
CH$SMILES: CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
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 147-24-0
CH$LINK: CHEBI 4636
CH$LINK: KEGG C06960
CH$LINK: PUBCHEM CID:3100
CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2989
CH$LINK: COMPTOX DTXSID4022949

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 256.1694
MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-014i-0900000000-1b87d83415d22bb17f1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0756 C4H10NO+ 1 88.0757 -0.46
  115.0542 C9H7+ 1 115.0542 -0.23
  128.0621 C10H8+ 1 128.0621 0.3
  141.0699 C11H9+ 1 141.0699 0.02
  151.0543 C12H7+ 1 151.0542 0.22
  152.0621 C12H8+ 1 152.0621 0.19
  164.0619 C13H8+ 1 164.0621 -0.68
  165.07 C13H9+ 1 165.0699 0.5
  166.0778 C13H10+ 1 166.0777 0.41
  167.0855 C13H11+ 1 167.0855 -0.1
  169.0648 C12H9O+ 1 169.0648 -0.07
  179.0603 C12H7N2+ 1 179.0604 -0.25
  183.0803 C13H11O+ 1 183.0804 -1.05
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  88.0756 479544.7 1
  115.0542 943064.1 3
  128.0621 6870921 26
  141.0699 9219258 35
  151.0543 5178212 19
  152.0621 262714256 999
  164.0619 560947.8 2
  165.07 249735568 949
  166.0778 86744048 329
  167.0855 220812544 839
  169.0648 10864062 41
  179.0603 4491971.5 17
  183.0803 672078.4 2
//