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MassBank Record: MSBNK-ACES_SU-AS000003

3,5-Dinitrosalicylic acid; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-ACES_SU-AS000003
RECORD_TITLE: 3,5-Dinitrosalicylic acid; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]-
DATE: 2020.05.07
AUTHORS: ACESx, Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: 3,5-Dinitrosalicylic acid
CH$NAME: 2-hydroxy-3,5-dinitrobenzoic acid
CH$COMPOUND_CLASS: Nitrobenzoic Acids; Phenols; Hydroxybenzoic acid; Salicylates
CH$FORMULA: C7H4N2O7
CH$EXACT_MASS: 228.0018
CH$SMILES: OC(=O)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
CH$IUPAC: InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)

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 11.127040
AC$CHROMATOGRAPHY: UOA_RTI 287.523782784
AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH

MS$FOCUSED_ION: BASE_PEAK 183.00505
MS$FOCUSED_ION: PRECURSOR_M/Z 226.9946
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-001i-0900000000-cac7bc0dc4fa74c504c8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.02972 131547 25
  59.01377 47546 9
  67.01891 29907 6
  68.99619 63820 12
  68.99834 63820 12
  83.05057 32733 6
  95.0139 199244 38
  109.01714 46240 9
  123.0089 816601 154
  124.01244 44811 8
  153.00732 1277600 241
  154.00981 93617 18
  182.15495 122759 23
  183.00505 5296104 999
  184.00879 361879 68
  226.99513 122761 23
//

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