ACCESSION: MSBNK-Eawag-EQ01107207
RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-001i-9400000000-f49b301f710c36b20c28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.03
  65.0385 C5H5+ 1 65.0386 -1.5
  66.0463 C5H6+ 1 66.0464 -0.98
  76.0307 C6H4+ 1 76.0308 -0.52
  80.0494 C5H6N+ 1 80.0495 -0.9
  92.0493 C6H6N+ 1 92.0495 -2.25
  93.0572 C6H7N+ 1 93.0573 -0.8
  103.054 C8H7+ 1 103.0542 -2.21
  108.0443 C6H6NO+ 1 108.0444 -0.9
  115.054 C9H7+ 1 115.0542 -1.96
  128.0618 C10H8+ 1 128.0621 -1.95
  130.0649 C9H8N+ 1 130.0651 -1.99
  139.0541 C11H7+ 1 139.0542 -1.08
  155.0603 C10H7N2+ 1 155.0604 -0.29
  156.0806 C11H10N+ 1 156.0808 -0.87
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0385 13089167 172
  65.0385 3364692.2 44
  66.0463 4321885.5 56
  76.0307 3706929.2 48
  80.0494 76001424 999
  92.0493 1789012.1 23
  93.0572 10683673 140
  103.054 1691734.5 22
  108.0443 33729352 443
  115.054 938277.1 12
  128.0618 7146581 93
  130.0649 4211912 55
  139.0541 1681342.2 22
  155.0603 1361032.5 17
  156.0806 815445.6 10
//
