ACCESSION: MSBNK-LCSB-LU106254
RECORD_TITLE: 2-Amino-5-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 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 2669
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2668

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 11.039 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 4200082.758789
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$SPLASH: splash10-00di-0900000000-155097f06dc3857d39dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.55
  68.0142 C3H2NO- 1 68.0142 -0.49
  94.0298 C5H4NO- 1 94.0298 -0.52
  95.014 C5H3O2- 1 95.0139 1.29
  106.0298 C6H4NO- 1 106.0298 0
  122.0248 C6H4NO2- 1 122.0248 0.78
  123.009 C6H3O3- 1 123.0088 1.98
  123.0327 C6H5NO2- 1 123.0326 1.07
  124.0168 C6H4O3- 1 124.0166 1.46
  153.0307 C6H5N2O3- 1 153.0306 1.17
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.9986 1952 3
  68.0142 3270.6 5
  94.0298 3539.8 5
  95.014 2484.7 4
  106.0298 16111.7 27
  122.0248 591783.9 999
  123.009 2819.6 4
  123.0327 21579.3 36
  124.0168 3713.4 6
  153.0307 215300.2 363
//