ACCESSION: MSBNK-BAFG-CSL23111014640
RECORD_TITLE: 4-Bromoantipyrine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0a6r-9200000000-86b99c6ab715160f5432
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  39.0219 0.7 45
  42.033 2.3 148
  50.0135 0.6 38
  51.0218 2.7 174
  54.0328 1.6 103
  56.0481 15.5 999
  65.0368 2.2 141
  68.0476 1 64
  77.0364 9.8 631
  78.0441 0.5 32
  89.0355 1.1 70
  91.0517 1.3 83
  92.0462 0.4 25
  102.0458 0.5 32
  103.0511 0.6 38
  104.0465 0.5 32
  104.9305 1 64
  115.0508 2.1 135
  117.0545 0.5 32
  128.0485 0.7 45
  130.0624 0.6 38
  131.0561 0.5 32
  135.9715 1.5 96
  144.0764 0.5 32
//
