ACCESSION: MSBNK-BAFG-CSL23111027538
RECORD_TITLE: Amisulbrom; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-002b-0920000000-2efba78c86580ca70d7e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  42.0322 0.7 17
  44.0492 1.7 42
  74.014 0.4 9
  75.021 1.7 42
  77.0381 0.6 14
  95.0287 0.5 12
  96.0368 1.2 29
  99.0218 0.5 12
  101.0368 10.1 250
  107.0274 1 24
  108.0088 1 24
  119.0283 0.8 19
  120.0362 8.2 203
  121.0328 0.5 12
  121.045 1.4 34
  126.0311 1.7 42
  127.0397 0.6 14
  128.0486 9.2 228
  129.0447 3 74
  132.0317 0.5 12
  133.0436 5.2 128
  134.0379 0.8 19
  140.0502 1.3 32
  146.0384 9.2 228
  147.0462 26 644
  148.0549 38.9 964
  154.0378 1.7 42
  158.0396 0.7 17
  159.0419 0.5 12
  159.0535 0.5 12
  160.0506 0.6 14
  161.0493 0.4 9
  186.0514 0.6 14
  187.0557 0.8 19
  188.0625 0.6 14
  225.9637 40.3 999
  226.9744 0.7 17
//