ACCESSION: MSBNK-BAFG-CSL2311093987
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
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$NAME: 4-Formylaminoantipyrine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite; Transformation_product
CH$FORMULA: C12H13N3O2
CH$EXACT_MASS: 231.1008
CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2
CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
CH$LINK: CAS 1672-58-8
CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 5.623 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081
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: splash10-0pe9-9310000000-93cede51ca10e1f71af7
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  42.0431 0.8 17
  44.0577 0.5 10
  56.0558 45.9 999
  58.0696 0.9 19
  68.0553 0.5 10
  77.0421 45.5 990
  77.073 0.6 13
  81.0477 1.1 23
  83.0632 42 914
  85.0784 1.5 32
  91.0558 0.7 15
  92.0494 0.5 10
  94.0661 8.8 191
  104.0503 31.3 681
  111.054 0.8 17
  115.0546 0.5 10
  117.0565 0.5 10
  118.0651 1.5 32
  128.0502 2.7 58
  130.0644 1.5 32
  131.0702 1 21
  132.0444 0.6 13
  132.0824 1.5 32
  145.0762 1.8 39
  146.0603 1.9 41
  147.0574 0.7 15
  158.062 0.9 19
  159.0923 6.7 145
  160.0896 0.7 15
  169.0754 0.5 10
  171.0581 0.8 17
  173.0698 1.1 23
  185.0695 0.6 13
  187.0858 3.7 80
  189.0885 1.3 28
  199.0743 0.8 17
  204.1134 5 108
  214.099 10.2 222
  232.1102 2.6 56
//
