ACCESSION: MSBNK-ACES_SU-AS000028
RECORD_TITLE: 6-Chloro-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$NAME: 6-Chloro-2,4-dinitroaniline
CH$NAME: 2-chloro-4,6-dinitroaniline
CH$COMPOUND_CLASS: Amines; Aniline Compounds
CH$FORMULA: C₆H₄ClN₃O₄
CH$EXACT_MASS: 216.9890
CH$SMILES: O=[N+]([O-])C1=CC(Cl)=C(N)C(=C1)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2

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 12.897000
AC$CHROMATOGRAPHY: UOA_RTI 436.1800
AC$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$FOCUSED_ION: BASE_PEAK 215.98154
MS$FOCUSED_ION: PRECURSOR_M/Z 215.9817
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014i-0690000000-6577dc20ea08992d70d3
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  50.00343 41410 23
  52.01929 17303 10
  65.99857 26353 15
  68.99841 36432 21
  74.00385 9145 5
  76.01926 30497 17
  80.01433 48574 27
  81.04616 18799 11
  81.97046 12587 7
  88.01955 13827 8
  89.99886 12225 7
  94.03844 10241 6
  100.00693 22791 13
  120.009 85440 48
  125.03497 10419 6
  126.05556 57549 32
  126.05707 55442 31
  135.98354 15057 8
  138.98305 13261 7
  153.06702 81929 46
  155.98561 226909 128
  156.98875 17912 10
  157.98296 43953 25
  168.98117 38326 22
  178.06613 10413 6
  182.98395 27302 15
  185.98433 83315 47
  186.99171 14903 8
  187.98103 18711 11
  197.05695 18893 11
  199.98587 420942 237
  199.98701 506167 285
  200.99149 17436 10
  214.04358 141758 80
  214.06754 10375 6
  214.18988 11455 6
  214.78842 13352 8
  215.04588 32613 18
  215.98154 1773054 999
  216.04033 71900 41
  216.9855 104283 59
  217.07559 9099 5
  217.97833 318098 179
  218.01288 11173 6
//