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MassBank Record: MSBNK-LCSB-LU070303

Diphenamid; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU070303
RECORD_TITLE: Diphenamid; LC-ESI-QFT; MS2; CE: 45; 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 8746
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8745

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 53724151.125
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$SPLASH: splash10-001i-0900000000-0526a1350f7202dbc3a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 -0.13
  91.0541 C7H7+ 1 91.0542 -1.07
  118.0646 C8H8N+ 1 118.0651 -4.28
  134.0964 C9H12N+ 1 134.0964 -0.13
  152.0622 C12H8+ 1 152.0621 1.17
  160.0763 C10H10NO+ 1 160.0757 3.93
  162.0914 C10H12NO+ 1 162.0913 0.62
  165.0702 C13H9+ 1 165.0699 1.69
  166.0777 C13H10+ 1 166.0777 -0.05
  167.0856 C13H11+ 1 167.0855 0.52
  240.1384 C16H18NO+ 1 240.1383 0.31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  72.0444 788725 21
  91.0541 100676.3 2
  118.0646 42134.3 1
  134.0964 36084440 999
  152.0622 89829.7 2
  160.0763 41616.3 1
  162.0914 484761.4 13
  165.0702 157857.7 4
  166.0777 57265.3 1
  167.0856 6159837.5 170
  240.1384 1782231 49
//

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