ACCESSION: MSBNK-LCSB-LU031502
RECORD_TITLE: 4,4`-Methylenebis(2,6-diethylaniline); LC-ESI-QFT; MS2; CE: 30; 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 315
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8897
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8895
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4,4'-Methylenebis(2,6-diethylaniline)
CH$NAME: 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₃₀N₂
CH$EXACT_MASS: 310.2409
CH$SMILES: CCC1=CC(CC2=CC(CC)=C(N)C(CC)=C2)=CC(CC)=C1N
CH$IUPAC: InChI=1S/C21H30N2/c1-5-16-10-14(11-17(6-2)20(16)22)9-15-12-18(7-3)21(23)19(8-4)13-15/h10-13H,5-9,22-23H2,1-4H3
CH$LINK: CAS 13829-21-5
CH$LINK: PUBCHEM CID:83656
CH$LINK: INCHIKEY NWIVYGKSHSJHEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 75480

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.990 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 311.2482
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38011687.9375
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$SPLASH: splash10-03di-0009000000-2cccbcb59a44b921ba65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0699 C9H9+ 1 117.0699 -0.02
  134.0963 C9H12N+ 1 134.0964 -1.27
  145.1011 C11H13+ 1 145.1012 -0.26
  162.1276 C11H16N+ 1 162.1277 -0.59
  250.1582 C18H20N+ 1 250.159 -3.31
  265.1825 C19H23N+ 1 265.1825 -0.19
  266.1896 C19H24N+ 1 266.1903 -2.75
  294.2217 C21H28N+ 1 294.2216 0.33
  295.2162 C20H27N2+ 1 295.2169 -2.28
  296.2254 C20H28N2+ 1 296.2247 2.22
  309.2324 C21H29N2+ 1 309.2325 -0.4
  311.248 C21H31N2+ 1 311.2482 -0.66
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  117.0699 103736.5 3
  134.0963 35806.6 1
  145.1011 402049.2 12
  162.1276 2564024 80
  250.1582 34786.2 1
  265.1825 104346.4 3
  266.1896 59492.8 1
  294.2217 281481.4 8
  295.2162 75317.1 2
  296.2254 45971.9 1
  309.2324 145237.9 4
  311.248 31810620 999
//