ACCESSION: MSBNK-BAFG-CSL2311093979
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: splash10-0pe9-9300000000-209a962e7d14299a380e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.028 0.9 16
  56.0559 53.3 999
  58.0702 1.1 20
  68.0533 0.8 14
  77.0417 52.8 989
  81.0464 0.9 16
  83.0627 45.4 850
  85.076 1.1 20
  91.0555 0.6 11
  94.0662 12.6 236
  104.0504 35 656
  117.0573 0.9 16
  118.065 2 37
  128.0489 2.9 54
  130.0635 2.1 39
  131.0597 1.1 20
  132.0429 0.7 13
  132.0808 2.6 48
  145.0761 2.1 39
  146.0595 1.9 35
  158.0572 0.8 14
  159.0904 4.1 76
  160.0877 0.6 11
  171.0534 0.8 14
  172.0641 0.7 13
  185.0718 0.9 16
  189.0915 0.7 13
  199.0742 0.6 11
//
