ACCESSION: MSBNK-ACES_SU-AS000001
RECORD_TITLE: 2,4-Dinitrophenol; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]-
DATE: 2020.05.07
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: 2,4-Dinitrophenol
CH$NAME: alpha-Dinitrophenol
CH$COMPOUND_CLASS: Benzene Derivatives; Phenols; Nitrophenols; Dinitrophenols
CH$FORMULA: C₆H₄N₂O₅
CH$EXACT_MASS: 184.0120
CH$SMILES: Oc1ccc(cc1N(=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

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18, 3.0 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0-15 min, 5/95 at 15.1-24 min, 95/5 at 24.1-28 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.4mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.780350
AC$CHROMATOGRAPHY: UOA_RTI 155.4452
AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH

MS$FOCUSED_ION: BASE_PEAK 183.00467
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0050
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0ue9-2900000000-73b9466a5f8650988435
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  59.01379 854985 119
  59.96718 769600 107
  61.98832 132052 18
  67.01904 187315 26
  68.99815 123525 17
  69.03477 102042 14
  75.96223 491092 69
  76.97005 2857613 399
  77.96951 125837 18
  79.01883 166142 23
  94.98076 123666 17
  95.01409 1228596 172
  109.01685 338840 47
  111.01996 171186 24
  123.00861 3705633 517
  124.01204 245561 34
  125.01207 225296 31
  136.93642 154577 22
  137.01224 823606 115
  153.00699 3508267 490
  154.01036 211395 30
  154.94737 5636490 787
  155.94708 530592 74
  156.94391 358677 50
  168.96381 173110 24
  183.00467 7154076 999
//