ACCESSION: MSBNK-BAFG-CSL23111014643
RECORD_TITLE: 4-Bromoantipyrine; LC-ESI-QTOF; MS2; 50 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$NAME: 4-Bromoantipyrine
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C11H11BrN2O
CH$EXACT_MASS: 266.0055
CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br
CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
CH$LINK: CAS 5426-65-3
CH$LINK: INCHIKEY QYWWSDVPNCBSIA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 7.678 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0128
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: splash10-0a4r-6900000000-16c527ba550351dd346b
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  42.0334 1.1 34
  54.0327 1.2 37
  56.0483 31.8 999
  65.0378 2.1 65
  68.0475 1.4 43
  69.0549 0.5 15
  77.0364 6.2 194
  78.0433 0.6 18
  91.0517 0.7 21
  92.0463 1 31
  95.0588 1.8 56
  102.0453 0.6 18
  103.0396 0.6 18
  103.0512 0.7 21
  104.0464 2 62
  104.9298 0.8 25
  106.0624 0.6 18
  115.051 1.7 53
  118.0625 3.4 106
  128.0457 2.4 75
  129.0536 2.5 78
  130.0614 1.8 56
  131.0571 0.7 21
  132.076 0.5 15
  135.9722 29.6 929
  142.0615 1.1 34
  143.0693 0.4 12
  144.0777 1.8 56
  145.0715 3.2 100
  146.0557 1.2 37
  147.0879 2 62
  156.0407 0.6 18
  159.087 2 62
  173.0663 2.1 65
  173.9747 0.8 25
  175.9657 0.8 25
  187.0823 2.6 81
  188.0902 0.5 15
  251.9834 0.5 15
//
