ACCESSION: MSBNK-LCSB-LU070306
RECORD_TITLE: Diphenamid; 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 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 8658
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8657
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.705 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 45036378.5
MS$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$SPLASH: splash10-001i-2900000000-f3adee5609335459fa8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.29
56.0131 C2H2NO+ 1 56.0131 -0.09
56.0495 C3H6N+ 1 56.0495 0.1
65.0385 C5H5+ 1 65.0386 -1.19
67.0542 C5H7+ 1 67.0542 -0.82
68.0494 C4H6N+ 1 68.0495 -1.48
72.0443 C3H6NO+ 1 72.0444 -0.98
77.0385 C6H5+ 1 77.0386 -1.22
79.0541 C6H7+ 1 79.0542 -1.08
89.0385 C7H5+ 1 89.0386 -1.22
91.0542 C7H7+ 1 91.0542 -0.32
93.0699 C7H9+ 1 93.0699 -0.11
94.0651 C6H8N+ 1 94.0651 -0.38
95.0491 C6H7O+ 1 95.0491 -0.22
103.0542 C8H7+ 1 103.0542 -0.67
104.0494 C7H6N+ 1 104.0495 -1.19
105.0698 C8H9+ 1 105.0699 -0.37
106.0651 C7H8N+ 1 106.0651 -0.66
115.0542 C9H7+ 1 115.0542 -0.48
117.0573 C8H7N+ 1 117.0573 -0.18
118.065 C8H8N+ 1 118.0651 -0.73
119.0729 C8H9N+ 1 119.073 -0.37
128.062 C10H8+ 1 128.0621 -0.29
132.0808 C9H10N+ 1 132.0808 0.29
133.0883 C9H11N+ 1 133.0886 -2.21
134.0963 C9H12N+ 1 134.0964 -0.81
141.0698 C11H9+ 1 141.0699 -0.67
146.0599 C9H8NO+ 1 146.06 -1.21
147.0676 C9H9NO+ 1 147.0679 -1.6
151.0542 C12H7+ 1 151.0542 -0.46
152.062 C12H8+ 1 152.0621 -0.53
160.0759 C10H10NO+ 1 160.0757 1.35
165.0698 C13H9+ 1 165.0699 -0.25
166.0776 C13H10+ 1 166.0777 -0.41
167.0854 C13H11+ 1 167.0855 -0.76
169.0646 C12H9O+ 1 169.0648 -0.84
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
53.0385 39265.7 2
56.0131 34279.3 2
56.0495 143850.4 8
65.0385 139265.1 8
67.0542 74060.7 4
68.0494 18715.9 1
72.0443 1723525 106
77.0385 29544.1 1
79.0541 79480.4 4
89.0385 19750.5 1
91.0542 4940978 306
93.0699 169603.8 10
94.0651 194796.4 12
95.0491 102965.5 6
103.0542 134326.6 8
104.0494 95703.2 5
105.0698 195948.5 12
106.0651 44015.3 2
115.0542 89847.9 5
117.0573 86212.5 5
118.065 2382352.8 147
119.0729 732275.5 45
128.062 188810.6 11
132.0808 296358.9 18
133.0883 40091.2 2
134.0963 16127486 999
141.0698 241994.1 14
146.0599 31396.4 1
147.0676 22973.3 1
151.0542 32380.6 2
152.062 4747387 294
160.0759 39853.6 2
165.0698 4508972 279
166.0776 1273944.9 78
167.0854 1486696.6 92
169.0646 225509.2 13
//
