ACCESSION: MSBNK-CASMI_2016-SM801101
RECORD_TITLE: 2-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 8011

CH$NAME: 2-Aminophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₇NO
CH$EXACT_MASS: 109.05276
CH$SMILES: NC1=C(O)C=CC=C1
CH$IUPAC: InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
CH$LINK: CAS 95-55-6
CH$LINK: CHEBI 18112
CH$LINK: KEGG C01987
CH$LINK: PUBCHEM CID:5801
CH$LINK: INCHIKEY CDAWCLOXVUBKRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5596
CH$LINK: COMPTOX DTXSID8024498

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 0.450 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 95.0603
MS$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$SPLASH: splash10-03di-3900000000-b3cb0ba9cdf9ed8d746d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.21
  67.0543 C5H7+ 1 67.0542 0.5
  82.0651 C5H8N+ 1 82.0651 -0.04
  92.0494 C6H6N+ 1 92.0495 -0.32
  93.0335 C6H5O+ 1 93.0335 -0.44
  110.06 C6H8NO+ 1 110.06 -0.38
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.0387 10645616 43
  67.0543 387622.6 1
  82.0651 1645655.1 6
  92.0494 71221264 288
  93.0335 8544763 34
  110.06 246573232 999
//