ACCESSION: MSBNK-LCSB-LU070304
RECORD_TITLE: Diphenamid; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 8710
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8709
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 46971492.3125
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$SPLASH: splash10-001i-0900000000-6e0fbd4a1deb1531b9d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0443 C3H6NO+ 1 72.0444 -0.87
  91.0542 C7H7+ 1 91.0542 -0.49
  93.0699 C7H9+ 1 93.0699 -0.27
  118.0648 C8H8N+ 1 118.0651 -2.6
  119.073 C8H9N+ 1 119.073 0.27
  132.0811 C9H10N+ 1 132.0808 2.83
  134.0963 C9H12N+ 1 134.0964 -1.04
  147.0678 C9H9NO+ 1 147.0679 -0.46
  152.062 C12H8+ 1 152.0621 -0.23
  160.0757 C10H10NO+ 1 160.0757 -0.08
  162.0913 C10H12NO+ 1 162.0913 -0.23
  165.0699 C13H9+ 1 165.0699 0.12
  166.0777 C13H10+ 1 166.0777 -0.14
  167.0854 C13H11+ 1 167.0855 -0.57
  169.0645 C12H9O+ 1 169.0648 -1.74
  240.1379 C16H18NO+ 1 240.1383 -1.66
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  72.0443 1333984.4 40
  91.0542 607864.4 18
  93.0699 41685.7 1
  118.0648 157282.4 4
  119.073 106985 3
  132.0811 40323.9 1
  134.0963 32889176 999
  147.0678 34413 1
  152.062 917114.3 27
  160.0757 84574.2 2
  162.0913 111335.7 3
  165.0699 1045319 31
  166.0777 349990.1 10
  167.0854 6718325 204
  169.0645 41969.3 1
  240.1379 46479.8 1
//