ACCESSION: MSBNK-Eawag-EQ01123607
RECORD_TITLE: Diphenamid; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-015c-3900000000-abef535dbb1e4ba03d1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 1.19
  65.0386 C5H5+ 1 65.0386 0.79
  72.0444 C3H6NO+ 1 72.0444 -0.07
  77.0387 C6H5+ 1 77.0386 1.14
  91.0542 C7H7+ 1 91.0542 -0.08
  93.0697 C7H9+ 1 93.0699 -1.9
  103.0545 C8H7+ 1 103.0542 3.03
  105.0699 C8H9+ 1 105.0699 0.69
  118.0652 C8H8N+ 1 118.0651 0.26
  119.0732 C8H9N+ 1 119.073 1.68
  128.062 C10H8+ 1 128.0621 -0.28
  132.0808 C9H10N+ 1 132.0808 0.14
  134.0964 C9H12N+ 1 134.0964 -0.17
  141.0701 C11H9+ 1 141.0699 1.67
  151.0546 C12H7+ 1 151.0542 2.62
  152.062 C12H8+ 1 152.0621 -0.19
  165.0699 C13H9+ 1 165.0699 0.05
  166.0779 C13H10+ 1 166.0777 0.98
  167.0854 C13H11+ 1 167.0855 -1.02
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0495 1534244.2 22
  65.0386 3669603.5 54
  72.0444 19459584 286
  77.0387 2802484.8 41
  91.0542 62803868 926
  93.0697 937436.2 13
  103.0545 1574613 23
  105.0699 1971146.5 29
  118.0652 50018044 737
  119.0732 6118896.5 90
  128.062 5758238.5 84
  132.0808 3502538.5 51
  134.0964 67748848 999
  141.0701 4618539.5 68
  151.0546 1815285.8 26
  152.062 51980032 766
  165.0699 54460868 803
  166.0779 8157385 120
  167.0854 1497472.1 22
//