ACCESSION: MSBNK-UFZ-WANA0379237762PH
RECORD_TITLE: 4,4`-Methylene-bis(2-methyl aniline); LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-7362b68b88035093b977
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -1.9
  79.0542 C6H7+ 1 79.0542 0.13
  80.0493 C5H6N+ 1 80.0495 -1.73
  81.0573 C5H7N+ 1 81.0573 -0.09
  91.0541 C7H7+ 1 91.0542 -1.41
  93.0699 C7H9+ 1 93.0699 -0.25
  94.065 C6H8N+ 1 94.0651 -1.04
  103.0542 C8H7+ 1 103.0542 -0.74
  105.0447 C6H5N2+ 1 105.0447 -0.1
  105.057 C7H7N+ 1 105.0573 -3.03
  105.0698 C8H9+ 1 105.0699 -0.37
  106.0649 C7H8N+ 1 106.0651 -2.36
  107.0727 C7H9N+ 1 107.073 -1.91
  118.065 C8H8N+ 1 118.0651 -0.69
  119.0731 C8H9N+ 1 119.073 0.85
  120.0806 C8H10N+ 1 120.0808 -1.13
  128.0619 C10H8+ 1 128.0621 -1.52
  129.0697 C10H9+ 1 129.0699 -1.27
  130.0649 C9H8N+ 1 130.0651 -1.94
  141.0697 C11H9+ 1 141.0699 -1.4
  142.0775 C11H10+ 1 142.0777 -1.18
  143.0854 C11H11+ 1 143.0855 -1.07
  144.0807 C10H10N+ 1 144.0808 -0.42
  145.0887 C10H11N+ 1 145.0886 0.74
  152.062 C12H8+ 1 152.0621 -0.05
  153.0697 C12H9+ 1 153.0699 -0.86
  154.0776 C12H10+ 1 154.0777 -0.66
  155.0604 C10H7N2+ 1 155.0604 0.35
  155.0854 C12H11+ 1 155.0855 -0.77
  157.0886 C11H11N+ 1 157.0886 0.12
  165.0696 C13H9+ 1 165.0699 -1.47
  166.0775 C13H10+ 1 166.0777 -1.46
  167.0728 C12H9N+ 1 167.073 -0.79
  167.0852 C13H11+ 1 167.0855 -1.9
  168.0804 C12H10N+ 1 168.0808 -1.96
  168.0933 C13H12+ 1 168.0934 -0.52
  169.1012 C13H13+ 1 169.1012 0.12
  170.096 C12H12N+ 1 170.0964 -2.38
  177.0693 C14H9+ 1 177.0699 -3.5
  178.0776 C14H10+ 1 178.0777 -0.48
  179.0854 C14H11+ 1 179.0855 -0.48
  180.0806 C13H10N+ 1 180.0808 -0.8
  181.0882 C13H11N+ 1 181.0886 -2.47
  181.1012 C14H13+ 1 181.1012 0.29
  182.0964 C13H12N+ 1 182.0964 -0.36
  183.1164 C14H15+ 1 183.1168 -2.2
  191.0851 C15H11+ 1 191.0855 -2.48
  192.0932 C15H12+ 1 192.0934 -0.95
  193.0885 C14H11N+ 1 193.0886 -0.53
  193.101 C15H13+ 1 193.1012 -0.94
  194.0963 C14H12N+ 1 194.0964 -0.68
  195.1041 C14H13N+ 1 195.1043 -0.98
  208.1119 C15H14N+ 1 208.1121 -0.9
  209.1198 C15H15N+ 1 209.1199 -0.67
  210.1275 C15H16N+ 1 210.1277 -0.88
  211.1229 C14H15N2+ 1 211.123 -0.5
  225.138 C15H17N2+ 1 225.1386 -2.61
  227.1541 C15H19N2+ 1 227.1543 -0.82
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  77.0384 10430.6 6
  79.0542 5138.8 3
  80.0493 5173.4 3
  81.0573 3993.3 2
  91.0541 9047.4 5
  93.0699 7387.4 4
  94.065 2073.9 1
  103.0542 51609.8 32
  105.0447 4645.9 2
  105.057 1718.3 1
  105.0698 3297.8 2
  106.0649 1638 1
  107.0727 5358.8 3
  118.065 3733 2
  119.0731 3596.7 2
  120.0806 1572842 999
  128.0619 8054.3 5
  129.0697 27607.8 17
  130.0649 3373.5 2
  141.0697 4656.5 2
  142.0775 6450.9 4
  143.0854 3454.5 2
  144.0807 5964.7 3
  145.0887 2799.9 1
  152.062 3334.7 2
  153.0697 5910.5 3
  154.0776 5366.3 3
  155.0604 2166 1
  155.0854 13560.2 8
  157.0886 2653.7 1
  165.0696 6466.5 4
  166.0775 4636.8 2
  167.0728 5093.6 3
  167.0852 4724 3
  168.0804 3767.7 2
  168.0933 7418.6 4
  169.1012 4196 2
  170.096 3219.1 2
  177.0693 2221.8 1
  178.0776 150155.8 95
  179.0854 9045.7 5
  180.0806 171838.4 109
  181.0882 8874.2 5
  181.1012 2196.3 1
  182.0964 5310.3 3
  183.1164 2179 1
  191.0851 1785 1
  192.0932 8212.5 5
  193.0885 8090.9 5
  193.101 41145.1 26
  194.0963 102809.9 65
  195.1041 109754.2 69
  208.1119 7766.1 4
  209.1198 4802.9 3
  210.1275 11287.4 7
  211.1229 5968.2 3
  225.138 4399.8 2
  227.1541 26707.4 16
//