ACCESSION: MSBNK-ACES_SU-AS000018
RECORD_TITLE: 2,4-Dinitroaniline; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
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$NAME: 2,4-Dinitroaniline
CH$NAME: 1-Amino-2,4-Dinitrobenzene
CH$COMPOUND_CLASS: Aromatic Amines; Aniline Compounds
CH$FORMULA: C₆H₅N₃O₄
CH$EXACT_MASS: 183.0280
CH$SMILES: O=[N+]([O-])C1=CC=C(N)C(=C1)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.951000
AC$CHROMATOGRAPHY: UOA_RTI 324.4500
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 182.02065
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0210
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-001i-0900000000-e65f88351f8ac08e6342
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  50.00345 15574 6
  57.03467 13892 6
  64.01944 20387 8
  65.0146 14889 6
  65.99866 15707 6
  76.01945 20008 8
  89.01466 31221 12
  100.96715 40169 16
  105.02219 45889 18
  117.00966 19457 8
  122.02411 368078 146
  122.02573 375487 149
  123.02756 23418 9
  123.02921 23572 9
  135.02016 67864 27
  139.01498 44181 18
  152.02322 189014 75
  153.02641 14912 6
  160.93439 82318 33
  165.01779 23582 9
  180.03362 25923 10
  180.94072 21574 9
  180.98906 22816 9
  181.0858 13363 5
  182.02065 2521901 999
  183.0242 146907 58
  183.09998 16273 6
  184.02435 14280 6
//