ACCESSION: MSBNK-LCSB-LU128503
RECORD_TITLE: 4,4`-Methylenebis(N,N-dimethylaniline); LC-ESI-QFT; MS2; CE: 45; 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 1285
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 5462
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5460
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4,4'-Methylenebis(N,N-dimethylaniline)
CH$NAME: 4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₂N₂
CH$EXACT_MASS: 254.1783
CH$SMILES: CN(C)C1=CC=C(CC2=CC=C(C=C2)N(C)C)C=C1
CH$IUPAC: InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3
CH$LINK: CAS 101-61-1
CH$LINK: CHEBI 34370
CH$LINK: KEGG C14135
CH$LINK: PUBCHEM CID:7567
CH$LINK: INCHIKEY JNRLEMMIVRBKJE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106506

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 10.439 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26953001.9375
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$SPLASH: splash10-0006-0190000000-42143dc2b2695fb619e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0649 C8H8N+ 1 118.0651 -1.61
  119.073 C8H9N+ 1 119.073 0.49
  120.0807 C8H10N+ 1 120.0808 -0.31
  121.0886 C8H11N+ 1 121.0886 -0.02
  122.0964 C8H12N+ 1 122.0964 -0.37
  132.081 C9H10N+ 1 132.0808 1.34
  133.0886 C9H11N+ 1 133.0886 -0.14
  134.0964 C9H12N+ 1 134.0964 -0.12
  194.0963 C14H12N+ 1 194.0964 -0.83
  195.1042 C14H13N+ 1 195.1043 -0.49
  196.1121 C14H14N+ 1 196.1121 0.31
  209.12 C15H15N+ 1 209.1199 0.54
  210.1277 C15H16N+ 1 210.1277 0.05
  224.1312 C15H16N2+ 1 224.1308 1.79
  225.1386 C15H17N2+ 1 225.1386 0.05
  239.1544 C16H19N2+ 1 239.1543 0.64
  240.162 C16H20N2+ 1 240.1621 -0.35
  255.1855 C17H23N2+ 1 255.1856 -0.19
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  118.0649 31225.2 2
  119.073 62073.4 4
  120.0807 255931 20
  121.0886 292562.9 23
  122.0964 50006.2 3
  132.081 24103.4 1
  133.0886 47292.7 3
  134.0964 1626181 128
  194.0963 18710 1
  195.1042 29031.3 2
  196.1121 1926095.5 152
  209.12 18892.6 1
  210.1277 1012462.4 80
  224.1312 18778.5 1
  225.1386 467265.5 37
  239.1544 3455084.5 273
  240.162 12604119 999
  255.1855 2629100.5 208
//