ACCESSION: MSBNK-Eawag-EQ01107205
RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0a4i-3900000000-f6fcf43837cf68f1082e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0494 C5H6N+ 1 80.0495 -1
  93.0572 C6H7N+ 1 93.0573 -1.21
  94.0651 C6H8N+ 1 94.0651 -0.12
  108.0443 C6H6NO+ 1 108.0444 -1.18
  109.052 C6H7NO+ 1 109.0522 -2.01
  128.0619 C10H8+ 1 128.0621 -1.48
  129.0697 C10H9+ 1 129.0699 -1.22
  130.0649 C9H8N+ 1 130.0651 -2.11
  139.054 C11H7+ 1 139.0542 -1.63
  156.0807 C11H10N+ 1 156.0808 -0.39
  184.0752 C12H10NO+ 1 184.0757 -2.57
  200.0946 C12H12N2O+ 1 200.0944 0.74
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  80.0494 40193348 337
  93.0572 13153996 110
  94.0651 1362572.2 11
  108.0443 119052560 999
  109.052 1704570.1 14
  128.0619 2120164.2 17
  129.0697 4726853 39
  130.0649 2003040.1 16
  139.054 1485009.1 12
  156.0807 14708322 123
  184.0752 3445314 28
  200.0946 3136803 26
//
