ACCESSION: MSBNK-LCSB-LU044756
RECORD_TITLE: 2,4-Dinitrophenol; LC-ESI-QFT; MS2; CE: 90; 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 3652
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3650
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 42270571.44141
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$SPLASH: splash10-0002-9400000000-acb600bc232258523f9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.02
  51.0239 C4H3- 1 51.024 -2.42
  52.0192 C3H2N- 1 52.0193 -1.16
  53.0032 C3HO- 1 53.0033 -1.71
  55.0189 C3H3O- 1 55.0189 -0.9
  62.0162 C5H2- 1 62.0162 0.04
  63.024 C5H3- 1 63.024 0.23
  64.0193 C4H2N- 1 64.0193 0.4
  65.0033 C4HO- 1 65.0033 0.02
  65.9986 C3NO- 1 65.9985 0.28
  66.0111 C4H2O- 1 66.0111 0.35
  67.019 C4H3O- 1 67.0189 0.33
  68.0142 C3H2NO- 1 68.0142 0.69
  68.9982 C3HO2- 1 68.9982 0.29
  72.9931 C2HO3- 1 72.9931 -0.3
  79.019 C5H3O- 1 79.0189 0.19
  80.0141 C4H2NO- 1 80.0142 -0.85
  80.9981 C4HO2- 1 80.9982 -0.88
  82.006 C4H2O2- 1 82.006 -0.5
  89.9986 C5NO- 1 89.9985 0.73
  90.0112 C6H2O- 1 90.0111 0.95
  91.019 C6H3O- 1 91.0189 0.19
  92.0142 C5H2NO- 1 92.0142 0.38
  92.9982 C5HO2- 1 92.9982 0.38
  95.0139 C5H3O2- 1 95.0139 0.15
  106.006 C6H2O2- 1 106.006 0.04
  107.0138 C6H3O2- 1 107.0139 -0.72
  108.0092 C5H2NO2- 1 108.0091 0.83
  109.0169 C5H3NO2- 1 109.0169 -0.2
  120.0091 C6H2NO2- 1 120.0091 -0.06
  123.0088 C6H3O3- 1 123.0088 0.39
  124.0041 C5H2NO3- 1 124.004 0.32
  125.0118 C5H3NO3- 1 125.0118 -0.14
  137.012 C6H3NO3- 1 137.0118 0.83
  139.9995 C5H2NO4- 1 139.9989 3.99
  153.0069 C6H3NO4- 1 153.0068 0.99
  183.0045 C6H3N2O5- 1 183.0047 -1.21
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  50.0035 23029.8 11
  51.0239 24407 11
  52.0192 18161.9 8
  53.0032 51011.4 24
  55.0189 39254.8 19
  62.0162 25428.6 12
  63.024 39881.1 19
  64.0193 141794.1 69
  65.0033 123164 60
  65.9986 74141.6 36
  66.0111 153648.1 74
  67.019 499349.9 243
  68.0142 42163.6 20
  68.9982 371171.9 181
  72.9931 7787.2 3
  79.019 115739.4 56
  80.0141 5515.6 2
  80.9981 6655.4 3
  82.006 12368.7 6
  89.9986 6063.7 2
  90.0112 12093.5 5
  91.019 37545.3 18
  92.0142 91870.5 44
  92.9982 86134.5 42
  95.0139 2047305.6 999
  106.006 7592.4 3
  107.0138 20455.1 9
  108.0092 10402.3 5
  109.0169 311833.2 152
  120.0091 85913.5 41
  123.0088 696214.4 339
  124.0041 14966.4 7
  125.0118 940560.8 458
  137.012 30940.2 15
  139.9995 5300.5 2
  153.0069 76074.7 37
  183.0045 23404.6 11
//