ACCESSION: MSBNK-UFZ-UF414201
RECORD_TITLE: 4,4`-Methylen-bis(2-methyl aniline); LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4142

CH$NAME: 4,4`-Methylen-bis(2-methyl aniline)
CH$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: Cc1cc(Cc2ccc(N)c(C)c2)ccc1N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.644 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.003
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-001i-0900000000-b41ae15ffbe6abbe78a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  184.1003 C12H12N2+ 1 184.0995 4.32
  185.1081 C12H13N2+ 1 185.1073 4.27
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  184.1003 63540.6 999
  185.1081 1576.2 24
//