ACCESSION: MSBNK-LCSB-LU126305
RECORD_TITLE: Diphenylacetonitrile; 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 1263
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8198
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8196
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Diphenylacetonitrile
CH$NAME: 2,2-diphenylacetonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11N
CH$EXACT_MASS: 193.0891
CH$SMILES: N#CC(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
CH$LINK: CAS
86-29-3
CH$LINK: PUBCHEM
CID:6837
CH$LINK: INCHIKEY
NEBPTMCRLHKPOB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6576
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.768 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1659389.625
MS$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$SPLASH: splash10-0006-0900000000-5ad01ee8f80195061288
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 1.08
89.0385 C7H5+ 1 89.0386 -0.73
90.0465 C7H6+ 1 90.0464 1.5
91.0542 C7H7+ 1 91.0542 0.08
116.0496 C8H6N+ 1 116.0495 0.73
117.0574 C8H7N+ 1 117.0573 0.95
128.0494 C9H6N+ 1 128.0495 -0.74
128.062 C10H8+ 1 128.0621 -0.65
152.0621 C12H8+ 1 152.0621 0.5
165.07 C13H9+ 1 165.0699 0.51
166.0657 C12H8N+ 1 166.0651 3.48
166.0785 C13H10+ 1 166.0777 4.75
167.0732 C12H9N+ 1 167.073 1.37
167.0855 C13H11+ 1 167.0855 -0.01
168.0807 C12H10N+ 1 168.0808 -0.16
176.0623 C14H8+ 1 176.0621 1.24
177.0579 C13H7N+ 1 177.0573 3.24
177.07 C14H9+ 1 177.0699 0.64
178.0653 C13H8N+ 1 178.0651 1.18
178.0779 C14H10+ 1 178.0777 1
179.073 C13H9N+ 1 179.073 0.42
191.0731 C14H9N+ 1 191.073 0.69
192.0809 C14H10N+ 1 192.0808 0.87
193.0888 C14H11N+ 1 193.0886 1.12
194.0965 C14H12N+ 1 194.0964 0.51
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
65.0386 3189.5 2
89.0385 5400.7 3
90.0465 1658.6 1
91.0542 17222.2 11
116.0496 17607.3 11
117.0574 17778.8 11
128.0494 3540.4 2
128.062 3847.8 2
152.0621 26137.2 16
165.07 32929 21
166.0657 4194.2 2
166.0785 11619.1 7
167.0732 39735.4 25
167.0855 51762.2 33
168.0807 6147.8 3
176.0623 13211 8
177.0579 2103.3 1
177.07 33591.3 21
178.0653 17251.1 11
178.0779 15531.9 10
179.073 327016.5 211
191.0731 6460.2 4
192.0809 59308.5 38
193.0888 617282.9 398
194.0965 1548007.6 999
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