ACCESSION: MSBNK-Eawag-EQ01107203
RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11072
CH$NAME: 4,4`-Oxydianiline
CH$NAME: 4-(4-aminophenoxy)aniline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H12N2O
CH$EXACT_MASS: 200.094963
CH$SMILES: NC1=CC=C(OC2=CC=C(N)C=C2)C=C1
CH$IUPAC: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
CH$LINK: CAS 101-80-4
CH$LINK: CHEBI 34384
CH$LINK: KEGG C14759
CH$LINK: PUBCHEM CID:7579
CH$LINK: INCHIKEY HLBLWEWZXPIGSM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7298
AC$INSTRUMENT: Exploris 240 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 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 45-226
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.535 min
MS$FOCUSED_ION: BASE_PEAK 201.1018
MS$FOCUSED_ION: PRECURSOR_M/Z 201.1022
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 3.15.1.1
PK$SPLASH: splash10-0zfr-0690000000-b5d05f034f460cff1cd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0493 C5H6N+ 1 80.0495 -1.86
  93.0573 C6H7N+ 1 93.0573 0.19
  94.0649 C6H8N+ 1 94.0651 -2.55
  108.0442 C6H6NO+ 1 108.0444 -1.46
  156.0809 C11H10N+ 1 156.0808 0.98
  184.0755 C12H10NO+ 1 184.0757 -1.24
  200.0945 C12H12N2O+ 1 200.0944 0.43
  201.102 C12H13N2O+ 1 201.1022 -1.23
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  80.0493 2273583.5 15
  93.0573 2545618.8 17
  94.0649 2745787 19
  108.0442 93650880 648
  156.0809 2247365.2 15
  184.0755 7381161 51
  200.0945 1967470.6 13
  201.102 144355920 999
//
