ACCESSION: MSBNK-Eawag-EQ01107208
RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-001i-9100000000-f9f6464c517750664d4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.04
  51.0229 C4H3+ 1 51.0229 -0.61
  53.0385 C4H5+ 1 53.0386 -0.74
  54.0338 C3H4N+ 1 54.0338 -1.35
  65.0385 C5H5+ 1 65.0386 -1.27
  66.0464 C5H6+ 1 66.0464 -0.52
  76.0306 C6H4+ 1 76.0308 -1.42
  80.0494 C5H6N+ 1 80.0495 -0.81
  89.0383 C7H5+ 1 89.0386 -2.6
  92.0494 C6H6N+ 1 92.0495 -0.43
  93.0573 C6H7N+ 1 93.0573 -0.39
  103.054 C8H7+ 1 103.0542 -2.58
  108.0443 C6H6NO+ 1 108.0444 -0.97
  115.0539 C9H7+ 1 115.0542 -2.55
  127.0541 C10H7+ 1 127.0542 -1.38
  128.0619 C10H8+ 1 128.0621 -0.88
  154.0649 C11H8N+ 1 154.0651 -1.51
  155.0605 C10H7N2+ 1 155.0604 0.99
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.015 3272551 49
  51.0229 1239540.5 18
  53.0385 24471458 369
  54.0338 1366798.5 20
  65.0385 5925102.5 89
  66.0464 5041904.5 76
  76.0306 5785638.5 87
  80.0494 66135184 999
  89.0383 1316635.8 19
  92.0494 1564549.2 23
  93.0573 5751820 86
  103.054 2135967.2 32
  108.0443 10249286 154
  115.0539 978829.6 14
  127.0541 1060575.1 16
  128.0619 5325084 80
  154.0649 1876680.6 28
  155.0605 850842.6 12
//
