MassBank Record: SM858902



 Diphenhydramine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM858902
RECORD_TITLE: Diphenhydramine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8589

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(c1ccccc1)c1ccccc1 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$LINK: CHEMSPIDER 2989
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.661 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.0696 MS$FOCUSED_ION: PRECURSOR_M/Z 296.07 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-2950000000-7c7a9841f2f0b6428d69 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.98 68.0495 C4H6N+ 1 68.0495 0.82 72.0444 C3H6NO+ 1 72.0444 0.46 79.0542 C6H7+ 1 79.0542 0.24 80.0494 C5H6N+ 1 80.0495 -0.66 92.0494 C6H6N+ 1 92.0495 -0.66 93.0334 C6H5O+ 1 93.0335 -0.61 93.0572 C6H7N+ 1 93.0573 -0.58 94.0651 C6H8N+ 1 94.0651 -0.75 97.0395 C4H5N2O+ 1 97.0396 -1.33 98.0474 C4H6N2O+ 1 98.0475 -0.77 99.0552 C4H7N2O+ 1 99.0553 -0.62 106.065 C7H8N+ 1 106.0651 -1.15 107.0603 C6H7N2+ 1 107.0604 -0.89 108.0443 C6H6NO+ 1 108.0444 -0.55 110.06 C6H8NO+ 1 110.06 -0.31 111.044 C6H7O2+ 1 111.0441 -0.67 118.0652 C8H8N+ 1 118.0651 0.69 119.06 C7H7N2+ 1 119.0604 -3.32 121.076 C7H9N2+ 1 121.076 -0.42 124.0391 C6H6NO2+ 1 124.0393 -1.38 131.0603 C8H7N2+ 1 131.0604 -0.41 132.0681 C8H8N2+ 1 132.0682 -0.88 133.0759 C8H9N2+ 1 133.076 -0.66 134.06 C8H8NO+ 2 134.06 -0.62 135.0677 C8H9NO+ 2 135.0679 -0.86 136.0756 C8H10NO+ 2 136.0757 -0.78 140.0163 C6H6NOS+ 1 140.0165 -0.9 143.0604 C9H7N2+ 2 143.0604 0.41 145.0758 C9H9N2+ 1 145.076 -1.27 146.0712 C8H8N3+ 1 146.0713 -0.67 147.0551 C8H7N2O+ 1 147.0553 -1.21 147.079 C8H9N3+ 1 147.0791 -0.94 148.063 C8H8N2O+ 1 148.0631 -0.63 148.0868 C8H10N3+ 1 148.0869 -0.78 149.0709 C8H9N2O+ 1 149.0709 -0.09 150.0549 C8H8NO2+ 2 150.055 -0.32 150.0787 C8H10N2O+ 1 150.0788 -0.46 151.0324 C7H7N2S+ 1 151.0324 -0.39 152.0706 C8H10NO2+ 2 152.0706 -0.35 156.0112 C6H6NO2S+ 1 156.0114 -1.04 156.9953 C6H5O3S+ 1 156.9954 -0.29 160.0868 C9H10N3+ 1 160.0869 -0.62 161.0014 C4H5N2O3S+ 2 161.0015 -0.63 161.071 C9H9N2O+ 1 161.0709 0.3 162.0661 C8H8N3O+ 2 162.0662 -0.7 172.0296 C6H8N2O2S+ 1 172.0301 -3.08 172.0868 C10H10N3+ 1 172.0869 -0.77 173.0582 C9H7N3O+ 2 173.0584 -0.78 174.022 C6H8NO3S+ 2 174.0219 0.28 176.0276 C8H6N3S+ 1 176.0277 -0.59 177.0113 C8H5N2OS+ 1 177.0117 -2.35 188.0817 C10H10N3O+ 1 188.0818 -0.53 189.0896 C10H11N3O+ 1 189.0897 -0.42 190.0974 C10H12N3O+ 1 190.0975 -0.56 191.0816 C10H11N2O2+ 1 191.0815 0.61 193.0429 C9H9N2OS+ 1 193.043 -0.35 194.0382 C8H8N3OS+ 1 194.0383 -0.24 195.022 C8H7N2O2S+ 1 195.0223 -1.21 198.0218 C8H8NO3S+ 1 198.0219 -0.56 201.0658 C11H9N2O2+ 1 201.0659 -0.44 202.0971 C11H12N3O+ 1 202.0975 -2.03 214.0973 C12H12N3O+ 1 214.0975 -1.01 216.0323 C8H10NO4S+ 1 216.0325 -1.06 216.0894 C12H12N2O2+ 1 216.0893 0.14 218.0383 C10H8N3OS+ 1 218.0383 0.22 230.0922 C12H12N3O2+ 1 230.0924 -0.73 232.108 C12H14N3O2+ 1 232.1081 -0.09 236.0487 C10H10N3O2S+ 1 236.0488 -0.32 254.0594 C10H12N3O3S+ 1 254.0594 0.2 278.06 C12H12N3O3S+ 1 278.0594 2.35 296.0699 C12H14N3O4S+ 1 296.07 -0.04 PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 65.0386 9703455 145 68.0495 113896.1 1 72.0444 129508.8 1 79.0542 101084.2 1 80.0494 334181.5 5 92.0494 2434448.8 36 93.0334 6563923 98 93.0572 4326945.5 64 94.0651 2295795.8 34 97.0395 123800.5 1 98.0474 144447.1 2 99.0552 3503101.5 52 106.065 343633.5 5 107.0603 754965.6 11 108.0443 14312738 214 110.06 650557.6 9 111.044 127835 1 118.0652 187108.7 2 119.06 75316.9 1 121.076 89808.1 1 124.0391 100677.4 1 131.0603 311605.6 4 132.0681 445126.7 6 133.0759 109194 1 134.06 26120906 391 135.0677 982784.2 14 136.0756 9439342 141 140.0163 186263.8 2 143.0604 92944.1 1 145.0758 112119.4 1 146.0712 4561557 68 147.0551 229637.6 3 147.079 2817210.8 42 148.063 143718 2 148.0868 672934.6 10 149.0709 271515.5 4 150.0549 1934638.9 29 150.0787 124290.8 1 151.0324 227507.8 3 152.0706 1324882.9 19 156.0112 2371131 35 156.9953 190811.9 2 160.0868 6093578.5 91 161.0014 766994.1 11 161.071 209998.9 3 162.0661 3608022.2 54 172.0296 84787.6 1 172.0868 270811.6 4 173.0582 121992.3 1 174.022 623042.9 9 176.0276 1175916.4 17 177.0113 165013 2 188.0817 7756839.5 116 189.0896 1484983.5 22 190.0974 2691912.8 40 191.0816 96503.8 1 193.0429 119370.2 1 194.0382 4404319.5 66 195.022 233378.9 3 198.0218 16596285 248 201.0658 570511.4 8 202.0971 446616.7 6 214.0973 426241 6 216.0323 272841.4 4 216.0894 192982.7 2 218.0383 466154 6 230.0922 831723.4 12 232.108 580548.9 8 236.0487 2316676.2 34 254.0594 359908.8 5 278.06 225790 3 296.0699 66643576 999 //