ACCESSION: MSBNK-UFZ-WANA037925AF82PH
RECORD_TITLE: 4,4`-Methylene-bis(2-methyl aniline); LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-266e80f71773ab7ae606
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.51
  79.0542 C6H7+ 1 79.0542 0.03
  80.0494 C5H6N+ 1 80.0495 -0.68
  81.0575 C5H7N+ 1 81.0573 1.98
  91.0542 C7H7+ 1 91.0542 0.19
  92.0492 C6H6N+ 1 92.0495 -3.2
  93.0699 C7H9+ 1 93.0699 0.25
  94.0651 C6H8N+ 1 94.0651 -0.79
  103.0543 C8H7+ 1 103.0542 0.52
  105.0448 C6H5N2+ 1 105.0447 0.56
  105.0572 C7H7N+ 1 105.0573 -0.85
  105.0699 C8H9+ 1 105.0699 0.36
  106.0648 C7H8N+ 1 106.0651 -3.29
  107.0731 C7H9N+ 1 107.073 1.01
  117.0573 C8H7N+ 1 117.0573 -0.24
  118.0651 C8H8N+ 1 118.0651 0.15
  119.0732 C8H9N+ 1 119.073 1.94
  120.0808 C8H10N+ 1 120.0808 0.08
  128.0621 C10H8+ 1 128.0621 0.27
  129.0699 C10H9+ 1 129.0699 -0.2
  130.0651 C9H8N+ 1 130.0651 -0.3
  141.0695 C11H9+ 1 141.0699 -3.02
  142.0777 C11H10+ 1 142.0777 -0.11
  143.0851 C11H11+ 1 143.0855 -3.21
  144.0805 C10H10N+ 1 144.0808 -1.69
  145.0883 C10H11N+ 1 145.0886 -1.99
  152.062 C12H8+ 1 152.0621 -0.15
  153.07 C12H9+ 1 153.0699 0.64
  154.078 C12H10+ 1 154.0777 1.81
  155.0604 C10H7N2+ 1 155.0604 -0.14
  155.0855 C12H11+ 1 155.0855 -0.47
  157.0886 C11H11N+ 1 157.0886 -0.27
  165.07 C13H9+ 1 165.0699 0.65
  166.0777 C13H10+ 1 166.0777 -0.17
  167.073 C12H9N+ 1 167.073 0.03
  167.0857 C13H11+ 1 167.0855 0.75
  168.0806 C12H10N+ 1 168.0808 -1.23
  168.0934 C13H12+ 1 168.0934 0.48
  169.1016 C13H13+ 1 169.1012 2.55
  170.0962 C12H12N+ 1 170.0964 -1.57
  177.0697 C14H9+ 1 177.0699 -1
  178.0778 C14H10+ 1 178.0777 0.55
  179.0856 C14H11+ 1 179.0855 0.2
  180.0808 C13H10N+ 1 180.0808 0.31
  181.0884 C13H11N+ 1 181.0886 -0.87
  182.0967 C13H12N+ 1 182.0964 1.23
  191.0855 C15H11+ 1 191.0855 0
  192.0936 C15H12+ 1 192.0934 1.11
  193.0886 C14H11N+ 1 193.0886 0.18
  193.1013 C15H13+ 1 193.1012 0.64
  194.0965 C14H12N+ 1 194.0964 0.27
  195.1043 C14H13N+ 1 195.1043 0.19
  208.1119 C15H14N+ 1 208.1121 -0.68
  209.1209 C15H15N+ 1 209.1199 4.65
  210.1276 C15H16N+ 1 210.1277 -0.66
  211.1233 C14H15N2+ 1 211.123 1.31
  225.1389 C15H17N2+ 1 225.1386 1.32
  227.1547 C15H19N2+ 1 227.1543 2.06
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  77.0385 14407 12
  79.0542 5806.8 4
  80.0494 4338.3 3
  81.0575 2141.5 1
  91.0542 13551.1 11
  92.0492 1439.4 1
  93.0699 9209.3 7
  94.0651 2005.3 1
  103.0543 45688.6 39
  105.0448 9806.2 8
  105.0572 1943.1 1
  105.0699 1947.2 1
  106.0648 1643.8 1
  107.0731 4896.5 4
  117.0573 1598.2 1
  118.0651 4270.6 3
  119.0732 4446.7 3
  120.0808 1165803.8 999
  128.0621 9511.8 8
  129.0699 14083.1 12
  130.0651 3644 3
  141.0695 2347.1 2
  142.0777 5149.9 4
  143.0851 2307.1 1
  144.0805 3909.1 3
  145.0883 1812.3 1
  152.062 2873.6 2
  153.07 7166.4 6
  154.078 4639 3
  155.0604 2412 2
  155.0855 9356.1 8
  157.0886 2428.5 2
  165.07 6976.9 5
  166.0777 2727.4 2
  167.073 4241.5 3
  167.0857 4312.1 3
  168.0806 2520 2
  168.0934 4225.8 3
  169.1016 1741.3 1
  170.0962 2617.5 2
  177.0697 5402.5 4
  178.0778 95608.6 81
  179.0856 8519.8 7
  180.0808 148538.8 127
  181.0884 3411.2 2
  182.0967 2149.3 1
  191.0855 3443.1 2
  192.0936 4983.1 4
  193.0886 7845.4 6
  193.1013 11634.8 9
  194.0965 88511.9 75
  195.1043 39714.2 34
  208.1119 5168.6 4
  209.1209 1856.8 1
  210.1276 1544.5 1
  211.1233 2312.4 1
  225.1389 2199.8 1
  227.1547 2737.8 2
//