ACCESSION: MSBNK-Eawag-EQ01123608
RECORD_TITLE: Diphenamid; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014i-3900000000-f308d6d21b34b89c7dcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.04
  65.0386 C5H5+ 1 65.0386 0.32
  72.0444 C3H6NO+ 1 72.0444 -0.07
  77.0386 C6H5+ 1 77.0386 0.65
  78.0466 C6H6+ 1 78.0464 2.63
  91.0542 C7H7+ 1 91.0542 -0.16
  95.0494 C6H7O+ 1 95.0491 2.86
  102.0467 C8H6+ 1 102.0464 2.96
  104.0499 C7H6N+ 1 104.0495 4.15
  115.0542 C9H7+ 1 115.0542 0
  117.0578 C8H7N+ 1 117.0573 3.9
  118.0651 C8H8N+ 1 118.0651 0
  119.0729 C8H9N+ 1 119.073 -0.5
  128.062 C10H8+ 1 128.0621 -0.04
  132.0814 C9H10N+ 1 132.0808 4.77
  134.0965 C9H12N+ 1 134.0964 0.4
  139.0541 C11H7+ 1 139.0542 -0.65
  141.0701 C11H9+ 1 141.0699 1.45
  151.054 C12H7+ 1 151.0542 -1.52
  152.0621 C12H8+ 1 152.0621 0.11
  164.0623 C13H8+ 1 164.0621 1.62
  165.0699 C13H9+ 1 165.0699 -0.04
  166.0785 C13H10+ 1 166.0777 4.57
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0385 1373102.1 20
  65.0386 14679078 216
  72.0444 10422856 153
  77.0386 9546513 140
  78.0466 2736458.5 40
  91.0542 49174172 725
  95.0494 2118128.8 31
  102.0467 980997.9 14
  104.0499 2195425.2 32
  115.0542 10607041 156
  117.0578 2421618 35
  118.0651 67679976 999
  119.0729 1740698.4 25
  128.062 9574195 141
  132.0814 2369406.8 34
  134.0965 7571187.5 111
  139.0541 2273478 33
  141.0701 3451731.8 50
  151.054 4148942.2 61
  152.0621 38351504 566
  164.0623 3769817.2 55
  165.0699 49635884 732
  166.0785 1336031.6 19
//