ACCESSION: MSBNK-LCSB-LU106251
RECORD_TITLE: 2-Amino-5-nitrophenol; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1062
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2757
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2753
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Amino-5-nitrophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆N₂O₃
CH$EXACT_MASS: 154.0378
CH$SMILES: NC1=C(O)C=C(C=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2
CH$LINK: CAS 121-88-0
CH$LINK: CHEBI 82384
CH$LINK: KEGG C19322
CH$LINK: PUBCHEM CID:4984721
CH$LINK: INCHIKEY DOPJTDJKZNWLRB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4165030

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 11.039 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 153.0305
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0306
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7737404.384521
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$SPLASH: splash10-0udi-0900000000-407fa05970a826127fba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.014 C3H2NO- 1 68.0142 -3.29
  106.0297 C6H4NO- 1 106.0298 -1.01
  122.0246 C6H4NO2- 1 122.0248 -1.16
  123.0324 C6H5NO2- 1 123.0326 -1.29
  153.0304 C6H5N2O3- 1 153.0306 -1.12
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  68.014 6738.3 1
  106.0297 25501.1 6
  122.0246 678537.4 161
  123.0324 123975.2 29
  153.0304 4193839 999
//