ACCESSION: MSBNK-CASMI_2016-SM825501
RECORD_TITLE: 4-Aminophenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8255

CH$NAME: 4-Aminophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₇NO
CH$EXACT_MASS: 109.05276
CH$SMILES: NC1=CC=C(O)C=C1
CH$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
CH$LINK: COMPTOX DTXSID3024499

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.482 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 198.1275
MS$FOCUSED_ION: PRECURSOR_M/Z 110.06
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 2.3.1

PK$SPLASH: splash10-03di-2900000000-1d20b6ad92e8fe4dcb55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0181 C3H3O+ 1 55.0178 3.83
  65.0386 C5H5+ 1 65.0386 0.98
  67.0416 C4H5N+ 1 67.0417 -0.03
  67.0543 C5H7+ 1 67.0542 0.38
  80.0495 C5H6N+ 1 80.0495 -0.28
  82.0651 C5H8N+ 1 82.0651 -0.22
  92.0494 C6H6N+ 1 92.0495 -0.49
  93.0334 C6H5O+ 1 93.0335 -0.52
  93.0572 C6H7N+ 1 93.0573 -0.99
  109.0522 C6H7NO+ 1 109.0522 -0.19
  110.06 C6H8NO+ 1 110.06 -0.45
  121.0396 C6H5N2O+ 1 121.0396 -0.73
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0181 10780.3 1
  65.0386 766281 77
  67.0416 20009.5 2
  67.0543 60171.9 6
  80.0495 30529.6 3
  82.0651 355278.8 35
  92.0494 822414.2 83
  93.0334 758746.4 76
  93.0572 45794.6 4
  109.0522 86234.7 8
  110.06 9873000 999
  121.0396 112646.3 11
//