ACCESSION: MSBNK-BAFG-CSL23111027541
RECORD_TITLE: Amisulbrom; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0092-2900000000-ac7afd0efc9720f836d5
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  42.0332 1 56
  44.0496 0.4 22
  74.0136 2 112
  75.0228 10.5 592
  77.037 0.9 50
  83.0296 0.6 33
  94.0198 1.4 79
  95.027 1.6 90
  96.0366 1.8 101
  98.0156 0.7 39
  99.0223 3.4 191
  100.019 1.6 90
  100.0329 0.8 45
  101.038 10.7 603
  106.02 0.5 28
  107.0266 2.1 118
  119.0317 0.9 50
  120.0361 17.7 999
  121.0326 1.7 95
  126.0351 1.5 84
  127.0392 0.5 28
  128.0492 3.6 203
  129.045 2.7 152
  133.0418 2.1 118
  133.0515 0.9 50
  134.0413 0.7 39
  146.0395 7.8 440
  147.0462 14.8 835
  148.0552 5.2 293
  154.0387 1.4 79
  158.0436 0.7 39
  159.0461 1 56
  225.9651 3.8 214
//