ACCESSION: MSBNK-LCSB-LU111506
RECORD_TITLE: N-methyl-alpha-phenylbenzeneacetamide; LC-ESI-QFT; MS2; CE: 90; 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 8347
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8345
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 36351971.09375
MS$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$SPLASH: splash10-0g4i-1900000000-ccc44373f896f12cc371
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0287 C2H4NO+ 1 58.0287 0.01
65.0386 C5H5+ 1 65.0386 0.39
79.0542 C6H7+ 1 79.0542 -0.63
90.0465 C7H6+ 1 90.0464 0.67
91.0542 C7H7+ 1 91.0542 0.1
95.049 C6H7O+ 1 95.0491 -1.66
96.0555 C6H8O+ 1 96.057 -14.79
103.0542 C8H7+ 1 103.0542 -0.41
104.0494 C7H6N+ 1 104.0495 -0.78
107.0491 C7H7O+ 1 107.0491 -0.52
115.0542 C9H7+ 1 115.0542 -0.47
118.0652 C8H8N+ 1 118.0651 0.77
120.0808 C8H10N+ 1 120.0808 0.13
128.062 C10H8+ 1 128.0621 -0.02
133.0521 C8H7NO+ 1 133.0522 -0.99
141.0699 C11H9+ 1 141.0699 -0.11
146.06 C9H8NO+ 1 146.06 -0.13
151.0542 C12H7+ 1 151.0542 -0.5
152.0621 C12H8+ 1 152.0621 0.02
153.0699 C12H9+ 1 153.0699 0.15
154.0777 C12H10+ 1 154.0777 0.17
165.0699 C13H9+ 1 165.0699 0.26
166.0777 C13H10+ 1 166.0777 0.1
167.0855 C13H11+ 1 167.0855 -0.07
169.0647 C12H9O+ 1 169.0648 -0.34
193.0888 C14H11N+ 1 193.0886 0.97
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
58.0287 521138.3 108
65.0386 81737.5 16
79.0542 50123.3 10
90.0465 18391.6 3
91.0542 1020840.8 211
95.049 26695.2 5
96.0555 5979.1 1
103.0542 16734.9 3
104.0494 12652.9 2
107.0491 38442 7
115.0542 63043.1 13
118.0652 7060.1 1
120.0808 4810808 999
128.062 157613.4 32
133.0521 22650.9 4
141.0699 221840.3 46
146.06 9139 1
151.0542 17892.2 3
152.0621 2424337.8 503
153.0699 20870.6 4
154.0777 23071.8 4
165.0699 2483482.2 515
166.0777 647638.8 134
167.0855 684221.3 142
169.0647 128654.5 26
193.0888 56728.4 11
//
