ACCESSION: MSBNK-UFZ-WANA0379213166PH
RECORD_TITLE: 4,4`-Methylene-bis(2-methyl aniline); LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 4,4`-Methylene-bis(2-methyl aniline)
CH$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: 226.146998576
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
CH$LINK: COMPTOX DTXSID5020867

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.964 min

MS$FOCUSED_ION: BASE_PEAK 108.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10531212
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 3.11.2

PK$SPLASH: splash10-00di-0900000000-99293ac50c5dec890f3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0492 C4H6N+ 1 68.0495 -3.35
  77.0383 C6H5+ 1 77.0386 -3.98
  79.0539 C6H7+ 1 79.0542 -3.93
  80.0494 C5H6N+ 1 80.0495 -1.35
  81.0571 C5H7N+ 1 81.0573 -1.97
  91.0541 C7H7+ 1 91.0542 -1.74
  103.054 C8H7+ 1 103.0542 -2.45
  105.0701 C8H9+ 1 105.0699 2.53
  107.0728 C7H9N+ 1 107.073 -1.41
  118.0649 C8H8N+ 1 118.0651 -2.18
  120.0805 C8H10N+ 1 120.0808 -2.27
  128.0618 C10H8+ 1 128.0621 -1.75
  129.0695 C10H9+ 1 129.0699 -2.68
  141.0698 C11H9+ 1 141.0699 -0.53
  142.0775 C11H10+ 1 142.0777 -1.51
  143.0852 C11H11+ 1 143.0855 -2.35
  144.0806 C10H10N+ 1 144.0808 -1.16
  145.0886 C10H11N+ 1 145.0886 -0.31
  154.0775 C12H10+ 1 154.0777 -1.36
  155.0851 C12H11+ 1 155.0855 -2.54
  157.0888 C11H11N+ 1 157.0886 0.99
  157.1011 C12H13+ 1 157.1012 -0.29
  165.07 C13H9+ 1 165.0699 0.75
  166.0769 C13H10+ 1 166.0777 -4.77
  167.0728 C12H9N+ 1 167.073 -1.06
  167.0851 C13H11+ 1 167.0855 -2.54
  168.0805 C12H10N+ 1 168.0808 -1.69
  168.0932 C13H12+ 1 168.0934 -0.89
  169.101 C13H13+ 1 169.1012 -1.06
  178.0774 C14H10+ 1 178.0777 -1.68
  179.0851 C14H11+ 1 179.0855 -2.18
  180.0804 C13H10N+ 1 180.0808 -1.81
  181.0883 C13H11N+ 1 181.0886 -1.8
  181.1005 C14H13+ 1 181.1012 -3.75
  182.0959 C13H12N+ 1 182.0964 -2.71
  183.1164 C14H15+ 1 183.1168 -2.45
  192.093 C15H12+ 1 192.0934 -2.06
  193.1009 C15H13+ 1 193.1012 -1.65
  194.0961 C14H12N+ 1 194.0964 -1.62
  195.1039 C14H13N+ 1 195.1043 -2
  208.1115 C15H14N+ 1 208.1121 -2.88
  209.12 C15H15N+ 1 209.1199 0.57
  210.1273 C15H16N+ 1 210.1277 -1.9
  211.1229 C14H15N2+ 1 211.123 -0.35
  225.138 C15H17N2+ 1 225.1386 -2.95
  227.1538 C15H19N2+ 1 227.1543 -1.97
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  68.0492 4887.7 1
  77.0383 5833.7 2
  79.0539 5599.2 1
  80.0494 7168.1 2
  81.0571 12373 4
  91.0541 6246.5 2
  103.054 65111.4 22
  105.0701 6234.5 2
  107.0728 7248 2
  118.0649 6903.3 2
  120.0805 2844628.8 999
  128.0618 8538.2 2
  129.0695 62525.1 21
  141.0698 4889.7 1
  142.0775 13064.3 4
  143.0852 11119.3 3
  144.0806 7925.8 2
  145.0886 3773.1 1
  154.0775 8872 3
  155.0851 28508.3 10
  157.0888 5699.7 2
  157.1011 4767.5 1
  165.07 10427.9 3
  166.0769 6144.4 2
  167.0728 7109.1 2
  167.0851 6340.4 2
  168.0805 6805.5 2
  168.0932 11881 4
  169.101 13752.7 4
  178.0774 257869.8 90
  179.0851 8968.3 3
  180.0804 188984.6 66
  181.0883 12946.5 4
  181.1005 7846.9 2
  182.0959 15433.1 5
  183.1164 8069.8 2
  192.093 11784.6 4
  193.1009 149560.8 52
  194.0961 119899.2 42
  195.1039 273332.4 95
  208.1115 18180.2 6
  209.12 8838.4 3
  210.1273 49089.6 17
  211.1229 11425.4 4
  225.138 13607.9 4
  227.1538 251589.2 88
//