ACCESSION: MSBNK-LCSB-LU111505
RECORD_TITLE: N-methyl-alpha-phenylbenzeneacetamide; LC-ESI-QFT; MS2; CE: 75; 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 1115
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8352
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8350
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N-methyl-alpha-phenylbenzeneacetamide
CH$NAME: N-methyl-2,2-diphenylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅NO
CH$EXACT_MASS: 225.1154
CH$SMILES: CNC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H15NO/c1-16-15(17)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,16,17)
CH$LINK: CAS 954-21-2
CH$LINK: PUBCHEM CID:70381
CH$LINK: INCHIKEY DIZKGJLRHOCMTP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 63562

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 16.084 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31299118.0625
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$SPLASH: splash10-00di-0900000000-eb7c7e197598651ebc5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.31
  65.0385 C5H5+ 1 65.0386 -1.14
  79.0542 C6H7+ 1 79.0542 -0.83
  91.0542 C7H7+ 1 91.0542 -0.32
  103.0543 C8H7+ 1 103.0542 0.7
  107.0491 C7H7O+ 1 107.0491 -0.3
  115.0541 C9H7+ 1 115.0542 -0.87
  120.0807 C8H10N+ 1 120.0808 -0.38
  128.0619 C10H8+ 1 128.0621 -1.22
  133.0522 C8H7NO+ 1 133.0522 -0.41
  141.0698 C11H9+ 1 141.0699 -0.32
  146.0601 C9H8NO+ 1 146.06 0.5
  148.0755 C9H10NO+ 1 148.0757 -1.21
  152.062 C12H8+ 1 152.0621 -0.28
  154.0777 C12H10+ 1 154.0777 0.17
  165.0699 C13H9+ 1 165.0699 -0.01
  166.0777 C13H10+ 1 166.0777 -0.18
  167.0855 C13H11+ 1 167.0855 -0.43
  169.0648 C12H9O+ 1 169.0648 -0.07
  193.0885 C14H11N+ 1 193.0886 -0.37
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.0287 414071 38
  65.0385 29046.2 2
  79.0542 30979.7 2
  91.0542 901648.6 83
  103.0543 18322.8 1
  107.0491 42633.3 3
  115.0541 11982.4 1
  120.0807 10845598 999
  128.0619 59265.6 5
  133.0522 40562 3
  141.0698 191505.2 17
  146.0601 17048.3 1
  148.0755 43914.9 4
  152.062 1728696.9 159
  154.0777 25800.7 2
  165.0699 1554840.2 143
  166.0777 555570.6 51
  167.0855 1967007.8 181
  169.0648 89953.4 8
  193.0885 106513.4 9
//