ACCESSION: MSBNK-LCSB-LU106255
RECORD_TITLE: 2-Amino-5-nitrophenol; LC-ESI-QFT; MS2; CE: 75; 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 2612
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2611
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 11.039 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 2337327.546387
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$SPLASH: splash10-00di-0900000000-29329898be98a2208a1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0142 C4H2NO- 1 80.0142 0.58
  94.0299 C5H4NO- 1 94.0298 1.18
  95.0139 C5H3O2- 1 95.0139 0.49
  106.0299 C6H4NO- 1 106.0298 0.21
  122.0249 C6H4NO2- 1 122.0248 0.9
  123.0085 C6H3O3- 1 123.0088 -2.05
  123.0326 C6H5NO2- 1 123.0326 0.57
  153.0307 C6H5N2O3- 1 153.0306 0.67
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  80.0142 3797 10
  94.0299 8684.9 24
  95.0139 4295.4 12
  106.0299 6190.5 17
  122.0249 356837.1 999
  123.0085 1831.8 5
  123.0326 3680 10
  153.0307 25270.4 70
//