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MassBank Record: MSBNK-ACES_SU-AS000204

Sulfadiazine; LC-ESI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+

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

ACCESSION: MSBNK-ACES_SU-AS000204
RECORD_TITLE: Sulfadiazine; LC-ESI-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$NAME: Sulfadiazine
CH$NAME: 4-amino-N-pyrimidin-2-ylbenzenesulfonamide
CH$COMPOUND_CLASS: Drugs; Antiinfective Agents; Amines; Aniline Compounds; Sulfanilamides
CH$FORMULA: C10H10N4O2S
CH$EXACT_MASS: 250.0524
CH$SMILES: O=S(=O)(NC1=NC=CC=N1)C2=CC=C(N)C=C2
CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 6.461300
AC$CHROMATOGRAPHY: UOA_RTI 120.9300
AC$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$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0zfr-7980000000-1f33045541b0d6d52f9d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.03877 6669929 164
  68.04964 1839986 45
  80.04954 1436323 35
  92.0495 17032704 418
  94.06534 2399055 59
  96.05567 7526644 185
  108.04481 18782720 461
  110.05959 2119905 52
  110.06067 2154271 53
  156.01154 15630336 383
  158.00249 764441 19
  174.02242 1971039 48
  176.01262 1413704 35
  185.08282 753159 18
  251.06055 40733184 999
//

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