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MassBank Record: MSBNK-LCSB-LU070305

Diphenamid; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU070305
RECORD_TITLE: Diphenamid; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 703
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8694
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8693

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)C1=CC=CC=C1
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.705 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 240.1383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 48783541.71875
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 2.99.2

PK$SPLASH: splash10-001i-1900000000-c0df8e65672d7a204b9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.31
  65.0385 C5H5+ 1 65.0386 -0.84
  67.0541 C5H7+ 1 67.0542 -1.16
  72.0444 C3H6NO+ 1 72.0444 -0.45
  79.0542 C6H7+ 1 79.0542 0.28
  91.0542 C7H7+ 1 91.0542 0.1
  93.0699 C7H9+ 1 93.0699 0.06
  94.0651 C6H8N+ 1 94.0651 -0.54
  103.0542 C8H7+ 1 103.0542 -0.08
  104.0495 C7H6N+ 1 104.0495 -0.02
  105.0699 C8H9+ 1 105.0699 0.21
  115.0543 C9H7+ 1 115.0542 1.05
  117.0574 C8H7N+ 1 117.0573 1.12
  118.0651 C8H8N+ 1 118.0651 -0.34
  119.073 C8H9N+ 1 119.073 0.34
  128.0623 C10H8+ 1 128.0621 1.61
  132.081 C9H10N+ 1 132.0808 1.33
  133.0888 C9H11N+ 1 133.0886 1.57
  134.0964 C9H12N+ 1 134.0964 -0.47
  141.0698 C11H9+ 1 141.0699 -0.35
  147.0679 C9H9NO+ 1 147.0679 0.27
  152.062 C12H8+ 1 152.0621 -0.03
  160.0758 C10H10NO+ 1 160.0757 0.97
  162.0917 C10H12NO+ 1 162.0913 1.94
  165.0699 C13H9+ 1 165.0699 0.4
  166.0777 C13H10+ 1 166.0777 0.23
  167.0855 C13H11+ 1 167.0855 -0.12
  169.0648 C12H9O+ 1 169.0648 -0.03
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0495 87111.6 3
  65.0385 33029.1 1
  67.0541 44573.7 1
  72.0444 1588414.5 67
  79.0542 37299.5 1
  91.0542 2292475.8 97
  93.0699 103342.2 4
  94.0651 57160.1 2
  103.0542 53607.2 2
  104.0495 28607.6 1
  105.0699 136912.1 5
  115.0543 31824.1 1
  117.0574 43663.8 1
  118.0651 680813.8 28
  119.073 410721.2 17
  128.0623 49291.6 2
  132.081 138277.4 5
  133.0888 28140.1 1
  134.0964 23581250 999
  141.0698 75113.2 3
  147.0679 29543.4 1
  152.062 2757889.5 116
  160.0758 62701.2 2
  162.0917 25784.7 1
  165.0699 2488198.5 105
  166.0777 869915.9 36
  167.0855 3621550.8 153
  169.0648 127532.7 5
//

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