ACCESSION: MSBNK-Eawag-EQ335207
RECORD_TITLE: Diphenhydramine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0gb9-0900000000-9f37a733a05f5b01d313
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -2.32
  65.0386 C5H5+ 1 65.0386 -0.1
  67.9892 C3O2+ 1 67.9893 -1.04
  78.0464 C6H6+ 1 78.0464 -0.41
  89.0386 C7H5+ 1 89.0386 -0.3
  91.0543 C7H7+ 1 91.0542 0.37
  95.0492 C6H7O+ 1 95.0491 0.83
  102.0464 C8H6+ 1 102.0464 0.38
  115.0543 C9H7+ 1 115.0542 0.38
  125.0389 C10H5+ 1 125.0386 2.43
  126.0464 C10H6+ 1 126.0464 0.23
  127.0544 C10H7+ 1 127.0542 1.21
  128.0621 C10H8+ 1 128.0621 0.14
  139.0542 C11H7+ 1 139.0542 0.17
  140.062 C11H8+ 1 140.0621 -0.58
  141.0699 C11H9+ 1 141.0699 0.09
  145.0651 C10H9O+ 1 145.0648 2.13
  150.0465 C12H6+ 1 150.0464 0.39
  151.0543 C12H7+ 1 151.0542 0.22
  152.0621 C12H8+ 1 152.0621 0.25
  155.0604 C10H7N2+ 1 155.0604 -0.09
  163.0542 C13H7+ 1 163.0542 -0.41
  164.0621 C13H8+ 1 164.0621 0.17
  165.0699 C13H9+ 1 165.0699 0.2
  166.0777 C13H10+ 1 166.0777 0.17
  167.0854 C13H11+ 1 167.0855 -0.94
  168.0569 C12H8O+ 1 168.057 -0.22
  169.0648 C12H9O+ 1 169.0648 -0.01
  179.0604 C12H7N2+ 1 179.0604 0.31
  196.0516 C13H8O2+ 1 196.0519 -1.33
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  63.0228 1714014.8 4
  65.0386 7146511.5 20
  67.9892 540809.8 1
  78.0464 1278529 3
  89.0386 2895832 8
  91.0543 2622983 7
  95.0492 472648.6 1
  102.0464 3637000.2 10
  115.0543 44527368 128
  125.0389 498900.5 1
  126.0464 3083624.2 8
  127.0544 2078671.9 5
  128.0621 46892060 135
  139.0542 8905530 25
  140.062 531237 1
  141.0699 24737146 71
  145.0651 1353139 3
  150.0465 4645733 13
  151.0543 6954768 20
  152.0621 257985008 743
  155.0604 1935472.9 5
  163.0542 3334942.8 9
  164.0621 17174728 49
  165.0699 346502304 999
  166.0777 22368958 64
  167.0854 2056942.9 5
  168.0569 5130422.5 14
  169.0648 18267014 52
  179.0604 6540317.5 18
  196.0516 1544652.9 4
//