ACCESSION: MSBNK-Eawag-EQ335209
RECORD_TITLE: Diphenhydramine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0gb9-2900000000-1666a8ab5a6d81c0bd01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.0229 C4H3+ 1 51.0229 0.07
  52.0307 C4H4+ 1 52.0308 -0.03
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 0.25
  61.0072 C5H+ 1 61.0073 -0.43
  62.0151 C5H2+ 1 62.0151 -0.19
  63.0229 C5H3+ 1 63.0229 0.06
  65.0386 C5H5+ 1 65.0386 0.21
  67.9893 C3O2+ 1 67.9893 0.87
  74.0151 C6H2+ 1 74.0151 -0.43
  75.0229 C6H3+ 1 75.0229 -0.49
  76.0307 C6H4+ 1 76.0308 -0.55
  77.0385 C6H5+ 1 77.0386 -0.86
  78.0464 C6H6+ 1 78.0464 0.11
  81.0336 C5H5O+ 1 81.0335 1.1
  86.0151 C7H2+ 1 86.0151 -0.37
  87.0229 C7H3+ 1 87.0229 0.27
  89.0386 C7H5+ 1 89.0386 0.04
  91.0543 C7H7+ 1 91.0542 0.37
  95.0492 C6H7O+ 1 95.0491 0.41
  98.0152 C8H2+ 1 98.0151 0.6
  99.023 C8H3+ 1 99.0229 0.44
  100.0307 C8H4+ 1 100.0308 -0.52
  101.0384 C8H5+ 1 101.0386 -1.35
  102.0464 C8H6+ 1 102.0464 0.38
  103.0542 C8H7+ 1 103.0542 -0.16
  105.0448 C6H5N2+ 1 105.0447 0.34
  113.0386 C9H5+ 1 113.0386 0.12
  114.0464 C9H6+ 1 114.0464 0.07
  115.0543 C9H7+ 1 115.0542 0.38
  119.0492 C8H7O+ 1 119.0491 0.75
  125.0386 C10H5+ 1 125.0386 0.35
  126.0465 C10H6+ 1 126.0464 0.46
  127.0542 C10H7+ 1 127.0542 0.18
  128.0621 C10H8+ 1 128.0621 0.14
  129.0447 C8H5N2+ 1 129.0447 -0.27
  137.0386 C11H5+ 1 137.0386 0.24
  138.0464 C11H6+ 1 138.0464 0.06
  139.0543 C11H7+ 1 139.0542 0.31
  140.0621 C11H8+ 1 140.0621 0.56
  141.0699 C11H9+ 1 141.0699 -0.19
  145.0648 C10H9O+ 1 145.0648 0.06
  149.0385 C12H5+ 1 149.0386 -0.72
  150.0465 C12H6+ 1 150.0464 0.52
  151.0543 C12H7+ 1 151.0542 0.35
  152.0621 C12H8+ 1 152.0621 0.38
  155.0605 C10H7N2+ 1 155.0604 0.49
  162.0466 C13H6+ 1 162.0464 0.98
  163.0543 C13H7+ 1 163.0542 0.33
  164.0621 C13H8+ 1 164.0621 0.17
  165.0699 C13H9+ 1 165.0699 0.38
  168.057 C12H8O+ 1 168.057 0.08
  169.0648 C12H9O+ 1 169.0648 0.17
  179.0605 C12H7N2+ 1 179.0604 0.48
  196.0521 C13H8O2+ 1 196.0519 0.96
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  50.0151 2869842.2 33
  51.0229 2686549.8 31
  52.0307 493322.4 5
  53.0022 1124495.8 13
  53.0386 1392017.9 16
  61.0072 1504125.6 17
  62.0151 5191991 61
  63.0229 22890156 268
  65.0386 19570234 229
  67.9893 217409.7 2
  74.0151 6508994 76
  75.0229 4578599 53
  76.0307 10562493 124
  77.0385 2620919.2 30
  78.0464 15481030 181
  81.0336 280218 3
  86.0151 2486790 29
  87.0229 5812900 68
  89.0386 30074146 353
  91.0543 7652327.5 89
  95.0492 5878849 69
  98.0152 2766250.5 32
  99.023 2056309.1 24
  100.0307 1996510.2 23
  101.0384 171142 2
  102.0464 30996372 364
  103.0542 261802.6 3
  105.0448 3254442 38
  113.0386 5175790.5 60
  114.0464 817086.7 9
  115.0543 79639240 935
  119.0492 230697 2
  125.0386 3457080.2 40
  126.0465 29053008 341
  127.0542 5299443 62
  128.0621 16324073 191
  129.0447 1192385 14
  137.0386 1309973.6 15
  138.0464 1623712.8 19
  139.0543 35669020 419
  140.0621 705199.8 8
  141.0699 1447137.8 17
  145.0648 1532205.6 18
  149.0385 784175.2 9
  150.0465 25713648 302
  151.0543 8586230 100
  152.0621 29957224 351
  155.0605 4010992.2 47
  162.0466 1220087.6 14
  163.0543 49929324 586
  164.0621 32215742 378
  165.0699 85021984 999
  168.057 11929836 140
  169.0648 25272484 296
  179.0605 7684660 90
  196.0521 4124943.5 48
//