ACCESSION: MSBNK-UvA_IBED-UI000901
RECORD_TITLE: p-aminophenol; LC-ESI-QTOF; MS2; CE: 20.4 eV; R=30000-60000; [M+H]+
DATE: 2024.08.27
AUTHORS: Rick Helmus, Ingrida Bagdonaite
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2024 by Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam
PUBLICATION: Helmus, R .; Bagdonaite, I.; et al., Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals (submitted).
COMMENT: CONFIDENCE standard compound
COMMENT: TC 10

CH$NAME: p-aminophenol
CH$NAME: 4-aminophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₇NO
CH$EXACT_MASS: 109.0527638
CH$SMILES: C1(=CC=C(C=C1)N)O
CH$IUPAC: InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
CH$LINK: CAS 51-78-5
CH$LINK: CHEBI 17602
CH$LINK: KEGG C02372
CH$LINK: PUBCHEM CID:403
CH$LINK: INCHIKEY PLIKAWJENQZMHA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 392

AC$INSTRUMENT: maXis 4G (Bruker)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 30000-60000
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Eclipse Plus C18, 2.1 x 150mm, 3.5um
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5% B at 0 min, 100% B at 13 min, 100% B at 14 min, 5 min equilibration at 5% B
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.032 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 110.06
MS$FOCUSED_ION: PRECURSOR_M/Z 110.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE internal via Bruker DataAnalysis
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-01ox-7900000000-2b6c6e1a026f20321d22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0489 C5H6N+ 1 80.0495 -7.63
  82.0646 C5H8N+ 1 82.0651 -6.38
  92.0491 C6H6N+ 1 92.0495 -3.71
  93.0332 C6H5O+ 1 93.0335 -3.05
  93.0564 C6H7N+ 1 93.0573 -9.28
  108.0442 C6H6NO+ 1 108.0444 -1.64
  109.0521 C6H7NO+ 1 109.0522 -0.6
  110.0601 C6H8NO+ 1 110.06 0.83
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  80.0489 3244.7 59
  82.0646 2900.7 52
  92.0491 17446 318
  93.0332 33994 619
  93.0564 6420.7 117
  108.0442 2892 52
  109.0521 18233.3 332
  110.0601 54785.3 999
//