ACCESSION: MSBNK-Eawag-EQ01107209
RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-0ue9-9000000000-43ce10b426dd88eecf16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.27
  51.0229 C4H3+ 1 51.0229 0.29
  53.0385 C4H5+ 1 53.0386 -1.03
  54.0337 C3H4N+ 1 54.0338 -2.06
  63.023 C5H3+ 1 63.0229 1.08
  65.0384 C5H5+ 1 65.0386 -2.32
  66.0463 C5H6+ 1 66.0464 -1.55
  76.0307 C6H4+ 1 76.0308 -1.12
  80.0494 C5H6N+ 1 80.0495 -1.09
  89.0385 C7H5+ 1 89.0386 -1.23
  92.0497 C6H6N+ 1 92.0495 2.56
  93.0573 C6H7N+ 1 93.0573 -0.22
  108.0443 C6H6NO+ 1 108.0444 -0.68
  128.0619 C10H8+ 1 128.0621 -1
  201.1022 C12H13N2O+ 1 201.1022 -0.39
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.015 6196714.5 163
  51.0229 2778429.8 73
  53.0385 29018416 766
  54.0337 2101915.8 55
  63.023 1262900.8 33
  65.0384 6680605 176
  66.0463 3209992 84
  76.0307 4723278 124
  80.0494 37822064 999
  89.0385 1845886.4 48
  92.0497 561478.8 14
  93.0573 2070192.5 54
  108.0443 2649450.2 69
  128.0619 2002454.9 52
  201.1022 7846365.5 207
//
