ACCESSION: MSBNK-BAFG-CSL23111027537
RECORD_TITLE: Amisulbrom; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Amisulbrom
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₃H₁₃BrFN₅O₄S₂
CH$EXACT_MASS: 464.9576
CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br
CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3
CH$LINK: CAS 348635-87-0
CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.781 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 465.9649
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-002b-0940000000-c04d6bda5f8509a53e9f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  44.0495 3.4 36
  75.0219 1.4 15
  101.0376 3.9 42
  108.0099 1.9 20
  120.0374 3.6 38
  126.0351 1.3 14
  128.0495 9.1 98
  129.0453 2 21
  133.0445 3.3 35
  134.0378 1.1 11
  146.0385 11.7 126
  147.0473 19.9 215
  148.0545 92.3 999
  154.0393 1.1 11
  160.0473 1.4 15
  175.0639 1.2 12
  186.0576 1.4 15
  187.0687 1.6 17
  188.0618 0.9 9
  215.0698 1 10
  225.9649 69.7 754
  226.9728 7.9 85
//