MassBank Record: LU076955

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4-Amino-2-nitrophenol; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

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

ACCESSION: LU076955
RECORD_TITLE: 4-Amino-2-nitrophenol; LC-ESI-QFT; MS2; CE: 75; 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 2712
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2711

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 3678603.049316
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$SPLASH: splash10-00di-0900000000-639b9e8e84e9121b2704
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0141 C4H2NO- 1 80.0142 -1.23
  94.0299 C5H4NO- 1 94.0298 0.2
  95.0139 C5H3O2- 1 95.0139 0.09
  106.0298 C6H4NO- 1 106.0298 -0.1
  122.0248 C6H4NO2- 1 122.0248 0.06
  123.0089 C6H3O3- 1 123.0088 1
  123.0326 C6H5NO2- 1 123.0326 0.59
  124.0164 C6H4O3- 1 124.0166 -1.31
  153.0306 C6H5N2O3- 1 153.0306 0.03
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  80.0141 3973.4 9
  94.0299 6375.8 14
  95.0139 8428.6 19
  106.0298 7116.9 16
  122.0248 430964.4 999
  123.0089 3125.5 7
  123.0326 3737.4 8
  124.0164 1732.3 4
  153.0306 30167.9 69
//