ACCESSION: MSBNK-LCSB-LU044755
RECORD_TITLE: 2,4-Dinitrophenol; 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 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 3673
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3671
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 47490975.99023
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$SPLASH: splash10-006t-9800000000-1826567a5de6059fcc3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.57
  51.024 C4H3- 1 51.024 -0.7
  52.0192 C3H2N- 1 52.0193 -0.58
  53.0032 C3HO- 1 53.0033 -1.56
  55.0189 C3H3O- 1 55.0189 -0.41
  62.0161 C5H2- 1 62.0162 -1.62
  63.024 C5H3- 1 63.024 0.36
  64.0193 C4H2N- 1 64.0193 0.28
  65.0033 C4HO- 1 65.0033 0.49
  65.9986 C3NO- 1 65.9985 0.63
  66.0111 C4H2O- 1 66.0111 0.35
  67.019 C4H3O- 1 67.0189 0.33
  68.0142 C3H2NO- 1 68.0142 0.46
  68.9982 C3HO2- 1 68.9982 0.29
  72.9931 C2HO3- 1 72.9931 -0.09
  79.019 C5H3O- 1 79.0189 0.28
  80.9983 C4HO2- 1 80.9982 0.73
  82.006 C4H2O2- 1 82.006 -0.6
  83.0138 C4H3O2- 1 83.0139 -0.32
  89.9985 C5NO- 1 89.9985 -0.12
  90.0112 C6H2O- 1 90.0111 1.29
  91.019 C6H3O- 1 91.0189 0.86
  92.0142 C5H2NO- 1 92.0142 0.46
  92.9982 C5HO2- 1 92.9982 0.38
  95.0139 C5H3O2- 1 95.0139 0.23
  96.0092 C4H2NO2- 1 96.0091 0.51
  106.006 C6H2O2- 1 106.006 0.19
  107.0139 C6H3O2- 1 107.0139 0.35
  108.0093 C5H2NO2- 1 108.0091 1.89
  109.0169 C5H3NO2- 1 109.0169 -0.13
  120.0091 C6H2NO2- 1 120.0091 0.38
  123.0088 C6H3O3- 1 123.0088 0.46
  124.004 C5H2NO3- 1 124.004 -0.05
  125.0118 C5H3NO3- 1 125.0118 -0.14
  137.0118 C6H3NO3- 1 137.0118 -0.17
  139.9991 C5H2NO4- 1 139.9989 1.48
  153.0068 C6H3NO4- 1 153.0068 0.29
  183.0047 C6H3N2O5- 1 183.0047 -0.46
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  50.0036 22345.7 7
  51.024 18114.8 5
  52.0192 16364.6 5
  53.0032 55427.9 17
  55.0189 66694.5 21
  62.0161 6804.2 2
  63.024 13817.3 4
  64.0193 115714 37
  65.0033 110458.1 35
  65.9986 79819.6 25
  66.0111 169238 54
  67.019 677158.9 218
  68.0142 72855.9 23
  68.9982 361645.1 116
  72.9931 6712.5 2
  79.019 128182.7 41
  80.9983 10152.7 3
  82.006 20902.2 6
  83.0138 9557.8 3
  89.9985 7190.2 2
  90.0112 10101.3 3
  91.019 32184.6 10
  92.0142 56954.5 18
  92.9982 98283.8 31
  95.0139 3100977 999
  96.0092 10835.7 3
  106.006 13856.1 4
  107.0139 36768.4 11
  108.0093 30950.1 9
  109.0169 468795 151
  120.0091 195676.9 63
  123.0088 2149846 692
  124.004 22021.1 7
  125.0118 1129493.4 363
  137.0118 145847.4 46
  139.9991 11205.4 3
  153.0068 522063.8 168
  183.0047 252986.5 81
//