ACCESSION: MSBNK-BAFG-CSL2311107359
RECORD_TITLE: Antipyrine; LC-ESI-QTOF; MS2; 70 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$NAME: Antipyrine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.095
CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS 60-80-0
CH$LINK: INCHIKEY VEQOALNAAJBPNY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 6.261 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$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$SPLASH: splash10-0fb9-9200000000-b32fc8265bb50c455b39
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  51.0289 17.9 397
  54.0383 0.6 13
  56.054 21.7 481
  58.0699 1.5 33
  65.0411 5.9 130
  74.0159 0.6 13
  75.024 0.6 13
  76.0317 0.7 15
  77.0411 45 999
  78.0371 0.7 15
  78.0482 2.4 53
  79.0567 1.3 28
  80.0507 0.9 19
  81.046 0.7 15
  82.0303 0.7 15
  89.0393 3.9 86
  90.0465 1.2 26
  91.0546 4.3 95
  92.0499 0.9 19
  95.0602 0.8 17
  101.0388 0.7 15
  102.0459 2.2 48
  103.0533 2 44
  104.0485 5.2 115
  105.0421 0.7 15
  106.0655 1.2 26
  115.0527 4.7 104
  117.0555 1.5 33
  118.0653 1.1 24
  119.0724 0.5 11
  128.0496 1.5 33
  129.0479 0.7 15
  130.0638 3.9 86
  131.0579 3.8 84
  131.0826 0.6 13
  132.0692 0.5 11
//