ACCESSION: MSBNK-Eawag-EQ01107206
RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0a59-7900000000-cc30965502ab706e7ef2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.41
  66.0464 C5H6+ 1 66.0464 -0.05
  76.0308 C6H4+ 1 76.0308 0.08
  80.0494 C5H6N+ 1 80.0495 -0.81
  93.0572 C6H7N+ 1 93.0573 -0.63
  94.065 C6H8N+ 1 94.0651 -1.58
  108.0443 C6H6NO+ 1 108.0444 -0.9
  128.0618 C10H8+ 1 128.0621 -1.95
  129.0698 C10H9+ 1 129.0699 -0.51
  130.0651 C9H8N+ 1 130.0651 0
  139.0541 C11H7+ 1 139.0542 -1.19
  154.065 C11H8N+ 1 154.0651 -0.82
  156.0807 C11H10N+ 1 156.0808 -0.19
  200.0941 C12H12N2O+ 1 200.0944 -1.55
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0386 2714593.2 31
  66.0464 1525303.1 17
  76.0308 903282.4 10
  80.0494 67988248 795
  93.0572 14964786 175
  94.065 1029162.9 12
  108.0443 85397760 999
  128.0618 5004154 58
  129.0698 4055960.2 47
  130.0651 4041242 47
  139.0541 1879356.1 21
  154.065 2055021.2 24
  156.0807 9497476 111
  200.0941 1308184.1 15
//
