ACCESSION: MSBNK-LCSB-LU128505
RECORD_TITLE: 4,4`-Methylenebis(N,N-dimethylaniline); 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 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 5451
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5450
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 26791313.75
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$SPLASH: splash10-000i-0690000000-d5d23abf5f2c84bf2e25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0494 C4H6N+ 1 68.0495 -1.47
  79.0542 C6H7+ 1 79.0542 -0.09
  91.0542 C7H7+ 1 91.0542 -0.5
  104.0496 C7H6N+ 1 104.0495 1.14
  106.0651 C7H8N+ 1 106.0651 -0.25
  107.073 C7H9N+ 1 107.073 0.3
  108.0807 C7H10N+ 1 108.0808 -0.94
  117.0573 C8H7N+ 1 117.0573 -0.35
  118.0651 C8H8N+ 1 118.0651 -0.51
  119.0731 C8H9N+ 1 119.073 0.87
  120.0808 C8H10N+ 1 120.0808 -0.12
  121.0886 C8H11N+ 1 121.0886 -0.4
  122.0964 C8H12N+ 1 122.0964 0.2
  132.0808 C9H10N+ 1 132.0808 0.18
  133.0886 C9H11N+ 1 133.0886 0.2
  134.0963 C9H12N+ 1 134.0964 -0.58
  141.0698 C11H9+ 1 141.0699 -0.76
  144.0808 C10H10N+ 1 144.0808 0.39
  152.0624 C12H8+ 1 152.0621 2.2
  155.0854 C12H11+ 1 155.0855 -1.12
  163.1232 C10H15N2+ 1 163.123 1.08
  165.0698 C13H9+ 1 165.0699 -0.23
  166.0777 C13H10+ 1 166.0777 -0.31
  167.0731 C12H9N+ 1 167.073 1.19
  167.0854 C13H11+ 1 167.0855 -0.93
  170.0965 C12H12N+ 1 170.0964 0.5
  179.0851 C14H11+ 1 179.0855 -2.49
  180.0807 C13H10N+ 1 180.0808 -0.32
  181.0885 C13H11N+ 1 181.0886 -0.64
  182.0961 C13H12N+ 1 182.0964 -1.54
  183.104 C13H13N+ 1 183.1043 -1.35
  184.1124 C13H14N+ 1 184.1121 1.82
  193.0886 C14H11N+ 1 193.0886 0.25
  194.0965 C14H12N+ 1 194.0964 0.43
  195.1043 C14H13N+ 1 195.1043 0.21
  196.112 C14H14N+ 1 196.1121 -0.31
  197.1202 C14H15N+ 1 197.1199 1.73
  198.1275 C14H16N+ 1 198.1277 -1.18
  208.1119 C15H14N+ 1 208.1121 -0.81
  209.1074 C14H13N2+ 1 209.1073 0.4
  209.12 C15H15N+ 1 209.1199 0.32
  210.1276 C15H16N+ 1 210.1277 -0.75
  223.1229 C15H15N2+ 1 223.123 -0.56
  224.1307 C15H16N2+ 1 224.1308 -0.39
  225.1385 C15H17N2+ 1 225.1386 -0.5
  237.1386 C16H17N2+ 1 237.1386 -0.3
  238.1454 C16H18N2+ 1 238.1464 -4.51
  239.1541 C16H19N2+ 1 239.1543 -0.7
  240.1619 C16H20N2+ 1 240.1621 -0.99
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  68.0494 10589.2 1
  79.0542 15433.6 1
  91.0542 67499.6 6
  104.0496 17614.2 1
  106.0651 14740.2 1
  107.073 12310.7 1
  108.0807 14804.4 1
  117.0573 18535.9 1
  118.0651 364068.2 34
  119.0731 57000.8 5
  120.0808 1021481.1 96
  121.0886 351366.3 33
  122.0964 45210.7 4
  132.0808 194146.3 18
  133.0886 47606.9 4
  134.0963 2723783 257
  141.0698 15814.7 1
  144.0808 15829.3 1
  152.0624 15015 1
  155.0854 28557.4 2
  163.1232 13513.9 1
  165.0698 104483.1 9
  166.0777 113663.2 10
  167.0731 10795.9 1
  167.0854 64613.5 6
  170.0965 34191.1 3
  179.0851 23945.3 2
  180.0807 531095.7 50
  181.0885 709431.6 67
  182.0961 29208.2 2
  183.104 11257.4 1
  184.1124 17442 1
  193.0886 18117.9 1
  194.0965 292850 27
  195.1043 492915.1 46
  196.112 3644915 344
  197.1202 24386.7 2
  198.1275 12707.4 1
  208.1119 106958.8 10
  209.1074 96372.1 9
  209.12 131477.8 12
  210.1276 2075556.8 196
  223.1229 436841.3 41
  224.1307 741116.9 70
  225.1385 510114.3 48
  237.1386 11932 1
  238.1454 35779.7 3
  239.1541 10556456 999
  240.1619 286209.7 27
//