ACCESSION: MSBNK-Eawag-EQ01123605
RECORD_TITLE: Diphenamid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11236

CH$NAME: Diphenamid
CH$NAME: N,N-dimethyl-2,2-diphenylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₇NO
CH$EXACT_MASS: 239.1310
CH$SMILES: CN(C)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3
CH$LINK: CAS 957-51-7
CH$LINK: CHEBI 81915
CH$LINK: KEGG C18722
CH$LINK: PUBCHEM CID:13728
CH$LINK: INCHIKEY QAHFOPIILNICLA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13133

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-266
AC$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 7.502 min

MS$FOCUSED_ION: BASE_PEAK 274.2526
MS$FOCUSED_ION: PRECURSOR_M/Z 240.1383
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 3.11.0.1

PK$SPLASH: splash10-001i-0900000000-fed07ebd087f13821d08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.04
  91.0541 C7H7+ 1 91.0542 -1
  118.0654 C8H8N+ 1 118.0651 2.39
  119.0732 C8H9N+ 1 119.073 1.74
  134.0964 C9H12N+ 1 134.0964 -0.51
  152.062 C12H8+ 1 152.0621 -0.29
  165.0696 C13H9+ 1 165.0699 -1.52
  167.0855 C13H11+ 1 167.0855 -0.01
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  72.0444 20414204 68
  91.0541 9251613 30
  118.0654 2534324.8 8
  119.0732 1999683.2 6
  134.0964 298751776 999
  152.062 17686166 59
  165.0696 19637572 65
  167.0855 60091432 200
//