ACCESSION: MSBNK-BAFG-CSL2311107360
RECORD_TITLE: Antipyrine; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-000i-2900000000-50b4d7bbc942256c3da1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  56.0545 34.3 191
  58.0702 24.5 136
  65.042 5.9 32
  69.06 1.9 10
  77.0412 25.1 140
  79.056 3.1 17
  81.0459 3.4 18
  91.0549 12.2 68
  92.0502 2.4 13
  93.0334 2 11
  95.0609 4.6 25
  96.0686 12.2 68
  98.0601 7.5 41
  103.0534 4.9 27
  104.0495 41.5 231
  105.0339 2.9 16
  105.0702 2.4 13
  106.0649 29.6 165
  115.0532 5.7 31
  117.0679 16.7 93
  118.0646 22.6 126
  120.08 14.9 83
  128.0488 2.4 13
  129.0561 4 22
  130.0643 29.4 163
  131.0721 37.4 208
  132.0791 15.6 87
  133.0511 3.9 21
  133.0736 4.2 23
  134.0947 3.8 21
  143.0712 2.6 14
  144.0805 25.9 144
  145.0707 20.5 114
  146.084 30.4 169
  147.0911 44.4 247
  148.074 1.9 10
  149.0703 3.3 18
  157.0507 4.9 27
  159.0915 2.1 11
  160.0989 1.8 10
  161.1067 16.8 93
  172.0756 5 27
  173.0705 2.4 13
  174.0782 22.3 124
  189.1026 179.1 999
//