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MassBank Record: MSBNK-LCSB-LU128506

4,4`-Methylenebis(N,N-dimethylaniline); LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU128506
RECORD_TITLE: 4,4`-Methylenebis(N,N-dimethylaniline); 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 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 5455
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5454
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 28513269.59375
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$SPLASH: splash10-0080-0980000000-85560d893a419464cb7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.21
  58.0652 C3H8N+ 1 58.0651 1.66
  65.0385 C5H5+ 1 65.0386 -0.57
  68.0495 C4H6N+ 1 68.0495 0.54
  79.0542 C6H7+ 1 79.0542 0.29
  91.0543 C7H7+ 1 91.0542 0.59
  94.0651 C6H8N+ 1 94.0651 -0.23
  104.0495 C7H6N+ 1 104.0495 0.7
  106.0652 C7H8N+ 1 106.0651 0.33
  107.0731 C7H9N+ 1 107.073 1.44
  108.0807 C7H10N+ 1 108.0808 -0.3
  115.054 C9H7+ 1 115.0542 -1.98
  117.0574 C8H7N+ 1 117.0573 0.49
  118.0652 C8H8N+ 1 118.0651 0.33
  119.0731 C8H9N+ 1 119.073 0.94
  120.0808 C8H10N+ 1 120.0808 0.52
  121.0887 C8H11N+ 1 121.0886 0.55
  122.0965 C8H12N+ 1 122.0964 0.7
  129.0698 C10H9+ 1 129.0699 -0.5
  132.0809 C9H10N+ 1 132.0808 0.76
  133.0887 C9H11N+ 1 133.0886 1.12
  134.0965 C9H12N+ 1 134.0964 0.22
  141.0699 C11H9+ 1 141.0699 0.32
  144.0809 C10H10N+ 1 144.0808 0.6
  152.0621 C12H8+ 1 152.0621 0.2
  153.0699 C12H9+ 1 153.0699 0.02
  154.0778 C12H10+ 1 154.0777 0.83
  155.0855 C12H11+ 1 155.0855 -0.14
  156.0806 C11H10N+ 1 156.0808 -0.98
  157.0888 C11H11N+ 1 157.0886 1.47
  165.07 C13H9+ 1 165.0699 0.69
  166.0778 C13H10+ 1 166.0777 0.7
  167.0738 C12H9N+ 1 167.073 5.03
  167.0856 C13H11+ 1 167.0855 0.72
  168.0807 C12H10N+ 1 168.0808 -0.34
  169.0892 C12H11N+ 1 169.0886 3.83
  170.0967 C12H12N+ 1 170.0964 1.76
  179.0856 C14H11+ 1 179.0855 0.41
  180.0808 C13H10N+ 1 180.0808 0.35
  181.0886 C13H11N+ 1 181.0886 0.2
  182.0964 C13H12N+ 1 182.0964 0.13
  183.1044 C13H13N+ 1 183.1043 0.65
  184.1121 C13H14N+ 1 184.1121 0.17
  193.0886 C14H11N+ 1 193.0886 0.09
  194.0966 C14H12N+ 1 194.0964 0.9
  195.1044 C14H13N+ 1 195.1043 0.84
  196.1122 C14H14N+ 1 196.1121 0.47
  197.12 C14H15N+ 1 197.1199 0.64
  198.1276 C14H16N+ 1 198.1277 -0.8
  207.1041 C15H13N+ 1 207.1043 -0.91
  208.1121 C15H14N+ 1 208.1121 0
  209.1074 C14H13N2+ 1 209.1073 0.18
  209.1198 C15H15N+ 1 209.1199 -0.34
  210.1278 C15H16N+ 1 210.1277 0.13
  223.1231 C15H15N2+ 1 223.123 0.4
  224.1308 C15H16N2+ 1 224.1308 0.22
  225.1387 C15H17N2+ 1 225.1386 0.45
  237.1393 C16H17N2+ 1 237.1386 2.66
  238.1465 C16H18N2+ 1 238.1464 0.36
  239.1543 C16H19N2+ 1 239.1543 0.13
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  56.0495 9864.3 1
  58.0652 11130 1
  65.0385 11466 1
  68.0495 18550.8 2
  79.0542 41417.1 6
  91.0543 252655 39
  94.0651 19527.3 3
  104.0495 44855.7 7
  106.0652 27151.8 4
  107.0731 24408.9 3
  108.0807 16874.1 2
  115.054 28290.9 4
  117.0574 81309.9 12
  118.0652 472472.8 74
  119.0731 68482.1 10
  120.0808 1252643.5 198
  121.0887 156529.3 24
  122.0965 17646.5 2
  129.0698 18361.9 2
  132.0809 204447.3 32
  133.0887 53657.3 8
  134.0965 2541079.5 401
  141.0699 74435.6 11
  144.0809 18322.7 2
  152.0621 98237 15
  153.0699 82406.2 13
  154.0778 33440.4 5
  155.0855 62978.8 9
  156.0806 9610.7 1
  157.0888 7469 1
  165.07 391049.7 61
  166.0778 371566.4 58
  167.0738 29189.7 4
  167.0856 146483.2 23
  168.0807 27622.9 4
  169.0892 6879.3 1
  170.0967 43857 6
  179.0856 49974.8 7
  180.0808 1400621.4 221
  181.0886 1158175.2 183
  182.0964 93912.5 14
  183.1044 40391.6 6
  184.1121 29478.5 4
  193.0886 49412.9 7
  194.0966 915071.4 144
  195.1044 1045548.5 165
  196.1122 1999904.4 316
  197.12 165337.2 26
  198.1276 17549.8 2
  207.1041 16069.1 2
  208.1121 213684.4 33
  209.1074 358194.6 56
  209.1198 232832.8 36
  210.1278 1093939.2 172
  223.1231 2525900 399
  224.1308 2030912.6 321
  225.1387 125617.3 19
  237.1393 37393.4 5
  238.1465 61294.1 9
  239.1543 6318451 999
//

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