ACCESSION: MSBNK-LCSB-LU111503
RECORD_TITLE: N-methyl-alpha-phenylbenzeneacetamide; LC-ESI-QFT; MS2; CE: 45; 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 8389
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8388
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.084 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 33999850
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$SPLASH: splash10-00di-0900000000-3ad5de3effa4ec5e1f64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.58
  91.0542 C7H7+ 1 91.0542 0.1
  120.0807 C8H10N+ 1 120.0808 -0.44
  141.07 C11H9+ 1 141.0699 0.65
  148.0756 C9H10NO+ 1 148.0757 -0.59
  152.062 C12H8+ 1 152.0621 -0.28
  165.0698 C13H9+ 1 165.0699 -0.57
  166.0783 C13H10+ 1 166.0777 3.31
  167.0855 C13H11+ 1 167.0855 -0.25
  169.1012 C13H13+ 1 169.1012 0.24
  193.0887 C14H11N+ 1 193.0886 0.26
  208.1123 C15H14N+ 1 208.1121 0.98
  226.1225 C15H16NO+ 1 226.1226 -0.44
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  58.0287 86226.6 4
  91.0542 418937.6 20
  120.0807 20743514 999
  141.07 69006.2 3
  148.0756 1048998.4 50
  152.062 66516.8 3
  165.0698 109546.3 5
  166.0783 36269.6 1
  167.0855 3880779.8 186
  169.1012 45876.4 2
  193.0887 43843.9 2
  208.1123 42715.4 2
  226.1225 455694.9 21
//