ACCESSION: MSBNK-ACES_SU-AS000019
RECORD_TITLE: 2-Bromo-4,6-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$NAME: 2-Bromo-4,6-dinitroaniline
CH$NAME: 6-Bromo-2,4-dinitroaniline
CH$COMPOUND_CLASS: Nitroanilines
CH$FORMULA: C₆H₄BrN₃O₄
CH$EXACT_MASS: 260.9385
CH$SMILES: O=[N+]([O-])C1=CC(Br)=C(N)C(=C1)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C6H4BrN3O4/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 13.431800
AC$CHROMATOGRAPHY: UOA_RTI 466.8900
AC$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$FOCUSED_ION: BASE_PEAK 259.93103
MS$FOCUSED_ION: PRECURSOR_M/Z 259.9314
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-08i0-3090000000-3fffda6a00dfcc23318f
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.00345 104038 37
  51.31918 23382 8
  60.75696 24379 9
  65.9986 27102 10
  68.23259 23920 8
  68.99828 106819 38
  70.79881 27980 10
  71.13541 23668 8
  76.01945 39836 14
  78.91916 2182045 768
  80.91681 666793 235
  89.99854 37945 13
  94.34624 24418 9
  117.00967 33322 12
  120.00922 283272 100
  134.01219 96810 34
  147.00717 32797 12
  150.00725 33194 12
  163.02225 25611 9
  178.06619 147193 52
  193.32701 24389 9
  199.93547 254738 90
  201.93352 124797 44
  212.93071 68638 24
  213.53194 48065 17
  213.71964 39393 14
  213.72969 73297 26
  213.73975 41827 15
  214.04366 1445215 509
  214.05542 40201 14
  214.92879 47673 17
  215.04723 318155 112
  216.04041 690089 243
  217.04305 93419 33
  226.9337 54350 19
  229.93329 94559 33
  230.94011 37205 13
  231.93175 65778 23
  243.93584 885086 312
  244.94093 41908 15
  258.03186 36129 13
  259.05994 30595 11
  259.93103 2837824 999
  260.0047 33775 12
  260.02945 35034 12
  260.93597 142801 50
  261.92856 1664541 586
//