ACCESSION: MSBNK-LCSB-LU044752
RECORD_TITLE: 2,4-Dinitrophenol; LC-ESI-QFT; MS2; CE: 30; 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 447
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3645
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3640
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2,4-Dinitrophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₄N₂O₅
CH$EXACT_MASS: 184.0120
CH$SMILES: OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
CH$LINK: CAS 51-28-5
CH$LINK: CHEBI 42017
CH$LINK: KEGG C02496
CH$LINK: PUBCHEM CID:1493
CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1448

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14.528 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 183.0047
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0047
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37323619.16406
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$SPLASH: splash10-001i-0900000000-4e3c2f1a321c22cb2f2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0193 C4H2N- 1 64.0193 -0.07
  67.019 C4H3O- 1 67.0189 0.56
  68.0141 C3H2NO- 1 68.0142 -1
  68.9982 C3HO2- 1 68.9982 0.51
  79.0189 C5H3O- 1 79.0189 -0.3
  95.0139 C5H3O2- 1 95.0139 0.63
  108.0092 C5H2NO2- 1 108.0091 1.11
  109.0167 C5H3NO2- 1 109.0169 -1.66
  123.0088 C6H3O3- 1 123.0088 0.58
  125.012 C5H3NO3- 1 125.0118 0.96
  137.0117 C6H3NO3- 1 137.0118 -0.73
  153.0068 C6H3NO4- 1 153.0068 0.39
  183.0047 C6H3N2O5- 1 183.0047 -0.29
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  64.0193 20951.2 1
  67.019 50814 2
  68.0141 21044.4 1
  68.9982 27639.1 1
  79.0189 35873.2 2
  95.0139 317517.4 17
  108.0092 18905 1
  109.0167 56000.4 3
  123.0088 1766736.8 100
  125.012 25979.6 1
  137.0117 105923.5 6
  153.0068 2669148.5 151
  183.0047 17627696 999
//