ACCESSION: MSBNK-CASMI_2016-SM858801
RECORD_TITLE: Diphenhydramine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2019.11.20 (Created 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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8588

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$LINK: CHEMSPIDER 2989
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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 7.528 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 256.1692
MS$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 2.3.1

PK$SPLASH: splash10-014i-0900000000-a55cf309ee5a976c5e45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0757 C4H10NO+ 1 88.0757 0.05
  151.054 C12H7+ 1 151.0542 -1.64
  152.062 C12H8+ 1 152.0621 -0.1
  165.0699 C13H9+ 1 165.0699 0.1
  166.0778 C13H10+ 1 166.0777 0.3
  167.0855 C13H11+ 1 167.0855 -0.04
  169.0649 C12H9O+ 1 169.0648 0.68
  256.1695 C17H22NO+ 1 256.1696 -0.21
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  88.0757 678846.1 2
  151.054 403850.9 1
  152.062 11111366 39
  165.0699 14000327 50
  166.0778 4908415 17
  167.0855 279274080 999
  169.0649 366495.1 1
  256.1695 968164.9 3
//