ACCESSION: MSBNK-LCSB-LU032203
RECORD_TITLE: 4,4`-Methylenebis(2-methylaniline); 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 322
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 5346
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5345
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4,4'-Methylenebis(2-methylaniline)
CH$NAME: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈N₂
CH$EXACT_MASS: 226.1470
CH$SMILES: CC1=C(N)C=CC(CC2=CC(C)=C(N)C=C2)=C1
CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3
CH$LINK: CAS 838-88-0
CH$LINK: CHEBI 82343
CH$LINK: KEGG C19260
CH$LINK: PUBCHEM CID:13283
CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12723

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 10.156 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 227.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16921456
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$SPLASH: splash10-00fr-0950000000-07a9712d5c41d9ef7cf8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 1
  68.0494 C4H6N+ 1 68.0495 -1.43
  79.0541 C6H7+ 1 79.0542 -1.34
  80.0495 C5H6N+ 1 80.0495 0.12
  81.0573 C5H7N+ 1 81.0573 -0.12
  91.0542 C7H7+ 1 91.0542 0.08
  103.0542 C8H7+ 1 103.0542 0.03
  105.0698 C8H9+ 1 105.0699 -0.4
  118.0652 C8H8N+ 1 118.0651 0.36
  120.0808 C8H10N+ 1 120.0808 0.23
  128.0621 C10H8+ 1 128.0621 0.53
  129.0699 C10H9+ 1 129.0699 0.08
  141.0701 C11H9+ 1 141.0699 1.93
  142.0777 C11H10+ 1 142.0777 -0.11
  143.0857 C11H11+ 1 143.0855 0.87
  144.081 C10H10N+ 1 144.0808 1.64
  145.0884 C10H11N+ 1 145.0886 -1.19
  154.0775 C12H10+ 1 154.0777 -1.09
  155.0856 C12H11+ 1 155.0855 0.21
  157.1011 C12H13+ 1 157.1012 -0.62
  165.0699 C13H9+ 1 165.0699 0.09
  166.0777 C13H10+ 1 166.0777 -0.17
  167.0862 C13H11+ 1 167.0855 4.24
  168.0807 C12H10N+ 1 168.0808 -0.2
  168.0934 C13H12+ 1 168.0934 0.05
  169.1012 C13H13+ 1 169.1012 -0.02
  178.0778 C14H10+ 1 178.0777 0.29
  180.0807 C13H10N+ 1 180.0808 -0.17
  181.0889 C13H11N+ 1 181.0886 1.54
  181.1008 C14H13+ 1 181.1012 -1.93
  182.0965 C13H12N+ 1 182.0964 0.54
  183.1169 C14H15+ 1 183.1168 0.38
  192.0931 C15H12+ 1 192.0934 -1.53
  193.1013 C15H13+ 1 193.1012 0.8
  194.0964 C14H12N+ 1 194.0964 -0.19
  195.1044 C14H13N+ 1 195.1043 0.54
  208.1124 C15H14N+ 1 208.1121 1.41
  209.1193 C15H15N+ 1 209.1199 -2.66
  210.1277 C15H16N+ 1 210.1277 0.07
  211.1231 C14H15N2+ 1 211.123 0.39
  225.1387 C15H17N2+ 1 225.1386 0.35
  226.1471 C15H18N2+ 1 226.1464 2.87
  227.1543 C15H19N2+ 1 227.1543 0.13
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  54.0339 9965.8 1
  68.0494 18823.3 2
  79.0541 9352.7 1
  80.0495 38037.6 5
  81.0573 59477.1 7
  91.0542 8599.7 1
  103.0542 58360.6 7
  105.0698 12926.8 1
  118.0652 20312.3 2
  120.0808 7594327.5 999
  128.0621 12157.7 1
  129.0699 175963.6 23
  141.0701 7714.7 1
  142.0777 16567.6 2
  143.0857 32290.4 4
  144.081 10981.7 1
  145.0884 13298.2 1
  154.0775 10975 1
  155.0856 45924.3 6
  157.1011 17194.3 2
  165.0699 15653.3 2
  166.0777 13789.7 1
  167.0862 18752.7 2
  168.0807 15458.2 2
  168.0934 15253.2 2
  169.1012 38773.7 5
  178.0778 542460.2 71
  180.0807 128916.5 16
  181.0889 37508.8 4
  181.1008 20619.6 2
  182.0965 58172.2 7
  183.1169 43290.6 5
  192.0931 12116.7 1
  193.1013 701407.4 92
  194.0964 75051.9 9
  195.1044 645081.8 84
  208.1124 45392.8 5
  209.1193 15615.7 2
  210.1277 297922.3 39
  211.1231 12400.1 1
  225.1387 42206.2 5
  226.1471 17139.8 2
  227.1543 5945731 782
//