ACCESSION: MSBNK-Eawag-EQ01123609
RECORD_TITLE: Diphenamid; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-5900000000-3c8bc5b936ed595abfc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.61
  65.0385 C5H5+ 1 65.0386 -0.5
  72.0445 C3H6NO+ 1 72.0444 1.2
  77.0385 C6H5+ 1 77.0386 -0.44
  78.0466 C6H6+ 1 78.0464 2.44
  89.0387 C7H5+ 1 89.0386 1.46
  91.0542 C7H7+ 1 91.0542 0.01
  95.0493 C6H7O+ 1 95.0491 1.58
  102.0466 C8H6+ 1 102.0464 2.14
  115.0541 C9H7+ 1 115.0542 -0.87
  117.0575 C8H7N+ 1 117.0573 2.07
  118.0651 C8H8N+ 1 118.0651 0.07
  128.0616 C10H8+ 1 128.0621 -3.74
  139.0539 C11H7+ 1 139.0542 -2.4
  151.0545 C12H7+ 1 151.0542 1.71
  152.0621 C12H8+ 1 152.0621 0.31
  163.0546 C13H7+ 1 163.0542 2.56
  164.0619 C13H8+ 1 164.0621 -0.7
  165.0699 C13H9+ 1 165.0699 0.15
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0385 4762393 148
  65.0385 17038264 530
  72.0445 3319340 103
  77.0385 11699849 364
  78.0466 3242570 100
  89.0387 3028868 94
  91.0542 23471634 730
  95.0493 3667542.5 114
  102.0466 3772689.5 117
  115.0541 13527026 420
  117.0575 2720446.5 84
  118.0651 32108310 999
  128.0616 4989191 155
  139.0539 4024021.2 125
  151.0545 4387871 136
  152.0621 12336864 383
  163.0546 4334964.5 134
  164.0619 4921458 153
  165.0699 26887488 836
//