ACCESSION: MSBNK-BAFG-CSL2311107357
RECORD_TITLE: Antipyrine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0a7i-6900000000-4bb8e273250666954bb2
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  51.0275 1.8 30
  56.0549 41.4 699
  58.0699 12.6 212
  65.0417 9.1 153
  68.0511 0.7 11
  69.0607 2 33
  77.0411 59.1 999
  78.048 2.5 42
  79.0563 6.9 116
  80.0512 0.7 11
  81.046 4 67
  89.0403 0.9 15
  90.0467 1.2 20
  91.0546 11.6 196
  92.049 2.6 43
  93.0326 0.6 10
  93.0587 1.3 21
  93.0686 0.7 11
  94.064 1.7 28
  95.061 6.5 109
  96.0486 0.8 13
  96.0683 3.8 64
  98.0599 5 84
  102.0462 1.6 27
  103.0541 7.4 125
  104.0492 27.7 468
  105.034 0.7 11
  105.056 1.6 27
  105.0675 2.9 49
  106.0645 31.4 530
  115.0529 11.9 201
  116.0486 0.6 10
  117.0639 17.4 294
  118.0636 10.7 180
  119.0711 1.1 18
  120.0798 5.3 89
  127.0534 1.9 32
  128.0478 2.9 49
  129.0569 4.9 82
  130.0643 24 405
  131.0653 21.3 360
  131.0946 0.8 13
  132.0439 0.8 13
  132.0691 11.4 192
  133.0502 2.3 38
  133.0742 0.8 13
  134.0472 1.1 18
  134.0954 1.1 18
  143.0714 2 33
  144.0796 7.4 125
  145.0741 13.1 221
  146.082 7.1 120
  147.0907 12.9 218
  149.0686 0.9 15
  157.0512 1.2 20
  159.0542 0.9 15
  159.091 0.9 15
  161.1072 0.8 13
  172.0734 1 16
  173.0707 1.2 20
  174.0779 3.5 59
  189.1017 6.7 113
//