ACCESSION: MSBNK-LCSB-LU126304
RECORD_TITLE: Diphenylacetonitrile; LC-ESI-QFT; MS2; CE: 60; 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 8222
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8220
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 1853162.6875
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$SPLASH: splash10-0006-0900000000-52a9afbe631188b2d0a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.17
  116.0495 C8H6N+ 1 116.0495 -0.06
  117.0574 C8H7N+ 1 117.0573 0.43
  152.0624 C12H8+ 1 152.0621 2.4
  165.0701 C13H9+ 1 165.0699 1.62
  167.0736 C12H9N+ 1 167.073 4.11
  167.0857 C13H11+ 1 167.0855 1.17
  176.0622 C14H8+ 1 176.0621 0.72
  177.0701 C14H9+ 1 177.0699 1.5
  178.065 C13H8N+ 1 178.0651 -0.96
  178.0778 C14H10+ 1 178.0777 0.4
  179.073 C13H9N+ 1 179.073 0.51
  192.0803 C14H10N+ 1 192.0808 -2.71
  193.0889 C14H11N+ 1 193.0886 1.67
  194.0965 C14H12N+ 1 194.0964 0.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  91.0542 5429.6 2
  116.0495 7671.1 3
  117.0574 3876.4 1
  152.0624 8606.5 3
  165.0701 9275.5 4
  167.0736 10066.9 4
  167.0857 35372.4 15
  176.0622 2611 1
  177.0701 19611.9 8
  178.065 3860.1 1
  178.0778 5357.7 2
  179.073 88857.1 39
  192.0803 13462.8 5
  193.0889 196381.6 86
  194.0965 2257681.2 999
//