MassBank Record: LU076954

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4-Amino-2-nitrophenol; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU076954
RECORD_TITLE: 4-Amino-2-nitrophenol; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 769
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2731
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2730

CH$NAME: 4-Amino-2-nitrophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H6N2O3
CH$EXACT_MASS: 154.0378
CH$SMILES: NC1=CC(=C(O)C=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2
CH$LINK: CAS 119-34-6
CH$LINK: CHEBI 82385
CH$LINK: KEGG C19323
CH$LINK: PUBCHEM CID:3417419
CH$LINK: INCHIKEY WHODQVWERNSQEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2661194

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.162 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 153.0306
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0306
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3160054.564453
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 2.99.2

PK$SPLASH: splash10-00di-0900000000-e7de3a694d83412f5253
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9984 C3NO- 1 65.9985 -2.79
  68.0143 C3H2NO- 1 68.0142 1.4
  80.0141 C4H2NO- 1 80.0142 -1.51
  95.0139 C5H3O2- 1 95.0139 0.25
  106.03 C6H4NO- 1 106.0298 1.12
  122.0248 C6H4NO2- 1 122.0248 0.18
  123.0087 C6H3O3- 1 123.0088 -0.67
  123.0327 C6H5NO2- 1 123.0326 0.77
  124.0168 C6H4O3- 1 124.0166 1.64
  153.0306 C6H5N2O3- 1 153.0306 0.43
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.9984 1498.5 3
  68.0143 2246.9 5
  80.0141 1774.2 4
  95.0139 1627.1 4
  106.03 8198.9 20
  122.0248 400871.4 999
  123.0087 1751 4
  123.0327 11994.8 29
  124.0168 4628.5 11
  153.0306 154858.9 385
//