ACCESSION: MSBNK-LCSB-LU126306
RECORD_TITLE: Diphenylacetonitrile; 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 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 8194
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8191
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.768 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 2275075.5
MS$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$SPLASH: splash10-0006-0900000000-69c373de815c9e455004
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.72
89.0386 C7H5+ 1 89.0386 0.05
90.0464 C7H6+ 1 90.0464 0.23
91.0543 C7H7+ 1 91.0542 0.59
116.0495 C8H6N+ 1 116.0495 -0.06
117.0574 C8H7N+ 1 117.0573 0.56
128.0493 C9H6N+ 1 128.0495 -1.22
128.062 C10H8+ 1 128.0621 -0.05
152.0621 C12H8+ 1 152.0621 0.6
165.07 C13H9+ 1 165.0699 0.51
166.0657 C12H8N+ 1 166.0651 3.39
166.0781 C13H10+ 1 166.0777 2.54
167.073 C12H9N+ 1 167.073 0.37
167.0852 C13H11+ 1 167.0855 -2.2
168.081 C12H10N+ 1 168.0808 1.29
176.0622 C14H8+ 1 176.0621 0.63
177.0574 C13H7N+ 1 177.0573 0.4
177.0702 C14H9+ 1 177.0699 1.85
178.0652 C13H8N+ 1 178.0651 0.58
178.0778 C14H10+ 1 178.0777 0.82
179.073 C13H9N+ 1 179.073 0.42
191.073 C14H9N+ 1 191.073 0.21
192.081 C14H10N+ 1 192.0808 1.03
193.0888 C14H11N+ 1 193.0886 0.96
194.0965 C14H12N+ 1 194.0964 0.51
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
65.0386 8675.1 10
89.0386 15978.9 18
90.0464 7638.5 8
91.0543 29544.8 34
116.0495 19003.8 22
117.0574 33353.3 39
128.0493 4778 5
128.062 3776.6 4
152.0621 70971.4 83
165.07 65481 76
166.0657 9988.8 11
166.0781 17722.3 20
167.073 94963.1 111
167.0852 29146.9 34
168.081 8304.6 9
176.0622 26784.2 31
177.0574 4548.2 5
177.0702 19651.1 23
178.0652 66214.2 77
178.0778 17368 20
179.073 468903.7 550
191.073 17016.6 19
192.081 185825.7 218
193.0888 850252.3 999
194.0965 649187.9 762
//
