ACCESSION: MSBNK-LCSB-LU044754
RECORD_TITLE: 2,4-Dinitrophenol; LC-ESI-QFT; MS2; CE: 60; 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 3632
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3630
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 37745303.24023
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$SPLASH: splash10-00dj-4900000000-a23c96a49a89fd8229c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.48
  51.0238 C4H3- 1 51.024 -4.73
  52.0193 C3H2N- 1 52.0193 -0.14
  53.0032 C3HO- 1 53.0033 -2.5
  55.0189 C3H3O- 1 55.0189 -0.9
  63.0241 C5H3- 1 63.024 1.38
  64.0193 C4H2N- 1 64.0193 -0.31
  65.0032 C4HO- 1 65.0033 -0.69
  65.9985 C3NO- 1 65.9985 -0.18
  66.0111 C4H2O- 1 66.0111 -0.22
  67.0189 C4H3O- 1 67.0189 -0.01
  68.0142 C3H2NO- 1 68.0142 0.35
  68.9982 C3HO2- 1 68.9982 0.07
  72.9932 C2HO3- 1 72.9931 0.74
  78.0108 C5H2O- 1 78.0111 -4.08
  79.0189 C5H3O- 1 79.0189 -0.1
  80.0143 C4H2NO- 1 80.0142 0.96
  80.9983 C4HO2- 1 80.9982 1.01
  81.0222 C4H3NO- 1 81.022 1.87
  82.006 C4H2O2- 1 82.006 -0.78
  83.0013 C3HNO2- 1 83.0013 -0.19
  83.0138 C4H3O2- 1 83.0139 -0.13
  91.0191 C6H3O- 1 91.0189 1.78
  92.0141 C5H2NO- 1 92.0142 -0.95
  92.9982 C5HO2- 1 92.9982 0.46
  94.006 C5H2O2- 1 94.006 -0.72
  95.0138 C5H3O2- 1 95.0139 -0.09
  96.0091 C4H2NO2- 1 96.0091 0.43
  106.0059 C6H2O2- 1 106.006 -0.75
  107.014 C6H3O2- 1 107.0139 1.06
  108.0091 C5H2NO2- 1 108.0091 -0.37
  109.0169 C5H3NO2- 1 109.0169 -0.54
  120.0091 C6H2NO2- 1 120.0091 -0.38
  123.0088 C6H3O3- 1 123.0088 -0.04
  124.004 C5H2NO3- 1 124.004 0.26
  125.0118 C5H3NO3- 1 125.0118 -0.63
  136.0041 C6H2NO3- 1 136.004 0.59
  137.0118 C6H3NO3- 1 137.0118 -0.62
  139.9991 C5H2NO4- 1 139.9989 0.94
  153.0067 C6H3NO4- 1 153.0068 -0.31
  183.0046 C6H3N2O5- 1 183.0047 -0.54
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.0035 5971.2 1
  51.0238 7592 1
  52.0193 4131.8 1
  53.0032 25451 6
  55.0189 37435.7 9
  63.0241 5010 1
  64.0193 90734.3 23
  65.0032 62067.9 16
  65.9985 48668.9 12
  66.0111 96522.9 25
  67.0189 519778.5 135
  68.0142 85261.1 22
  68.9982 218743.1 56
  72.9932 17938.9 4
  78.0108 4518.3 1
  79.0189 146587 38
  80.0143 5625.1 1
  80.9983 7130.5 1
  81.0222 5534.6 1
  82.006 8155.6 2
  83.0013 8135.2 2
  83.0138 15934 4
  91.0191 8045.3 2
  92.0141 23248.7 6
  92.9982 47588.3 12
  94.006 6813.9 1
  95.0138 2672670 694
  96.0091 10994.9 2
  106.0059 8925.2 2
  107.014 23154.9 6
  108.0091 47627.8 12
  109.0169 315735.6 82
  120.0091 131345.7 34
  123.0088 3845236.5 999
  124.004 15076.2 3
  125.0118 713159.7 185
  136.0041 11452.5 2
  137.0118 273284.5 70
  139.9991 10213.4 2
  153.0067 1733004.5 450
  183.0046 1624662.9 422
//