ACCESSION: MSBNK-BAFG-CSL23111027540
RECORD_TITLE: Amisulbrom; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-002b-1900000000-9696c78eefc59f9ab703
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  42.0334 1.1 54
  44.0508 0.7 34
  74.0141 1.9 93
  75.0224 7.1 351
  77.0372 0.9 44
  83.0249 0.4 19
  94.0205 0.8 39
  95.0267 1.6 79
  96.0376 1.7 84
  99.0224 1.2 59
  100.0199 1.2 59
  101.0376 11.5 568
  107.0273 1.7 84
  108.0368 0.4 19
  119.0269 0.8 39
  120.0365 14.8 731
  121.0295 0.9 44
  121.0427 1.5 74
  126.0314 2.1 103
  127.0404 0.4 19
  128.049 4.1 202
  129.0457 4.9 242
  133.0439 4.2 207
  134.0308 0.6 29
  134.0427 0.7 34
  146.038 8.4 415
  147.0467 20.2 999
  148.0556 11 544
  154.0403 2.2 108
  158.039 1.2 59
  159.0463 0.8 39
  160.0462 0.7 34
  225.9642 8.6 425
//