ACCESSION: MSBNK-Eawag-EQ335208
RECORD_TITLE: Diphenhydramine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-7d73b95ed09ea2d72260
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  51.023 C4H3+ 1 51.0229 0.46
  53.0022 C3HO+ 1 53.0022 0.36
  53.0386 C4H5+ 1 53.0386 -0.12
  62.0151 C5H2+ 1 62.0151 -0.83
  63.0229 C5H3+ 1 63.0229 -0.42
  65.0386 C5H5+ 1 65.0386 0.05
  74.0149 C6H2+ 1 74.0151 -3.26
  75.0228 C6H3+ 1 75.0229 -1.95
  76.0307 C6H4+ 1 76.0308 -0.41
  77.0385 C6H5+ 1 77.0386 -0.99
  78.0464 C6H6+ 1 78.0464 -0.15
  81.0335 C5H5O+ 1 81.0335 0.23
  86.0151 C7H2+ 1 86.0151 -0.48
  87.0229 C7H3+ 1 87.0229 -0.19
  89.0386 C7H5+ 1 89.0386 -0.19
  91.0543 C7H7+ 1 91.0542 0.37
  95.0491 C6H7O+ 1 95.0491 -0.33
  98.015 C8H2+ 1 98.0151 -0.83
  99.0229 C8H3+ 1 99.0229 -0.17
  100.0308 C8H4+ 1 100.0308 0.88
  101.0386 C8H5+ 1 101.0386 0.33
  102.0464 C8H6+ 1 102.0464 0.38
  103.0542 C8H7+ 1 103.0542 -0.65
  105.0448 C6H5N2+ 1 105.0447 0.72
  113.0385 C9H5+ 1 113.0386 -0.94
  115.0543 C9H7+ 1 115.0542 0.38
  125.0386 C10H5+ 1 125.0386 0.03
  126.0465 C10H6+ 1 126.0464 0.46
  127.0542 C10H7+ 1 127.0542 -0.05
  128.0621 C10H8+ 1 128.0621 0.14
  129.0445 C8H5N2+ 1 129.0447 -1.51
  138.0464 C11H6+ 1 138.0464 -0.08
  139.0543 C11H7+ 1 139.0542 0.31
  140.062 C11H8+ 1 140.0621 -0.58
  141.0699 C11H9+ 1 141.0699 0.02
  145.065 C10H9O+ 1 145.0648 1.09
  149.0389 C12H5+ 1 149.0386 2.24
  150.0465 C12H6+ 1 150.0464 0.52
  151.0543 C12H7+ 1 151.0542 0.22
  152.0621 C12H8+ 1 152.0621 0.45
  155.0604 C10H7N2+ 1 155.0604 0.36
  163.0543 C13H7+ 1 163.0542 0.27
  164.0621 C13H8+ 1 164.0621 0.17
  165.0699 C13H9+ 1 165.0699 0.38
  166.0777 C13H10+ 1 166.0777 -0.01
  168.057 C12H8O+ 1 168.057 0.14
  169.0648 C12H9O+ 1 169.0648 0.29
  179.0604 C12H7N2+ 1 179.0604 0.31
  196.0519 C13H8O2+ 1 196.0519 0.25
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  50.0151 610999.2 3
  51.023 519562.8 2
  53.0022 871658.3 4
  53.0386 644352.2 3
  62.0151 1233978.4 6
  63.0229 6903299 38
  65.0386 10976257 60
  74.0149 963151.4 5
  75.0228 1056073.6 5
  76.0307 2472410.8 13
  77.0385 1219491.9 6
  78.0464 6908544 38
  81.0335 266948 1
  86.0151 510967.2 2
  87.0229 1759776 9
  89.0386 10055444 55
  91.0543 5553682.5 30
  95.0491 2300319 12
  98.015 198488.8 1
  99.0229 719640.9 3
  100.0308 223899.1 1
  101.0386 489467.4 2
  102.0464 16705242 92
  103.0542 198251.9 1
  105.0448 1595646.5 8
  113.0385 1228057.9 6
  115.0543 72269224 399
  125.0386 1545586.9 8
  126.0465 17050860 94
  127.0542 3310851.8 18
  128.0621 35148168 194
  129.0445 446771.5 2
  138.0464 579885.3 3
  139.0543 24243646 134
  140.062 619276.5 3
  141.0699 6910997.5 38
  145.065 1397992.4 7
  149.0389 234916.8 1
  150.0465 12141840 67
  151.0543 9211660 50
  152.0621 101966248 563
  155.0604 2749368 15
  163.0543 19153164 105
  164.0621 30799148 170
  165.0699 180621856 999
  166.0777 1656821.6 9
  168.057 9333198 51
  169.0648 29500254 163
  179.0604 9717083 53
  196.0519 3937994.8 21
//