ACCESSION: MSBNK-BAFG-CSL23111027544
RECORD_TITLE: Amisulbrom; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-00fs-8900000000-8d748f0798773a49d5b0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  42.033 0.9 76
  51.0208 0.4 33
  70.0196 0.6 50
  74.0149 4.9 414
  75.0216 11.3 956
  77.0382 0.4 33
  83.0287 0.6 50
  87.0217 0.5 42
  93.013 0.5 42
  94.0215 1.8 152
  95.0295 2.4 203
  96.0367 1.6 135
  98.0132 1.7 143
  99.0221 4.7 397
  100.017 2.3 194
  100.0281 1.5 126
  101.0362 3.6 304
  106.017 0.4 33
  107.028 2.6 220
  119.0254 0.4 33
  120.0364 11.8 999
  121.0344 0.6 50
  126.0345 1.3 110
  127.038 0.4 33
  128.0508 0.6 50
  129.0445 1 84
  132.0198 0.5 42
  146.0358 2.4 203
  147.0401 1.1 93
  147.0531 0.8 67
  148.054 0.6 50
  154.0376 1.2 101
//