ACCESSION: MSBNK-Athens_Univ-AU229858
RECORD_TITLE: 4-Nitrophenol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2298

CH$NAME: 4-Nitrophenol
CH$NAME: p-Nitrophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₅NO₃
CH$EXACT_MASS: 139.0269430
CH$SMILES: OC1=CC=C(C=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
CH$LINK: CAS 100-02-7
CH$LINK: CHEBI 16836
CH$LINK: KEGG C00870
CH$LINK: PUBCHEM CID:980
CH$LINK: INCHIKEY BTJIUGUIPKRLHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 955
CH$LINK: COMPTOX DTXSID0021834

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.612 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 138.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 138.0197
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-000i-0900000000-598f0dd998cc5dbf203f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0205 C6H4O2- 1 108.0217 -10.96
  138.0205 C6H4NO3- 1 138.0197 5.95
  139.0225 C5[13]CH4NO3- 1 139.0225 0.27
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  108.0205 692 44
  138.0205 15432 999
  139.0225 1100 71
//