ACCESSION: MSBNK-BAFG-CSL2311107353
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$SPLASH: splash10-0a7r-5900000000-faba50142491e5cf6273
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  42.0495 0.7 15
  51.0267 3.2 72
  56.0549 30.3 689
  58.0691 8.4 191
  65.0415 7.4 168
  66.0484 0.5 11
  68.0514 0.8 18
  69.0596 1 22
  77.0407 43.9 999
  78.0471 2.3 52
  79.0553 5.1 116
  81.0456 2.9 65
  82.0306 0.5 11
  89.0381 1.4 31
  90.0457 1 22
  91.0546 10 227
  92.0494 1.8 40
  93.0321 0.5 11
  93.0561 1 22
  93.07 0.6 13
  94.0651 1.4 31
  95.0592 3.6 81
  96.0456 0.9 20
  96.0673 5.1 116
  98.0594 3.3 75
  102.0459 1.5 34
  103.0532 6.5 147
  104.049 20.9 475
  105.034 0.8 18
  105.0553 0.9 20
  105.0659 1.9 43
  106.0642 18.6 423
  115.0525 8.8 200
  116.0581 0.9 20
  117.0649 10.4 236
  118.0635 10.4 236
  119.0575 0.7 15
  119.0711 0.7 15
  120.0796 6.3 143
  127.053 1 22
  128.0461 3.5 79
  129.0555 4 91
  130.0636 19.1 434
  131.0583 6.4 145
  131.0696 11.9 270
  131.0966 0.7 15
  132.0432 1 22
  132.0732 8.5 193
  133.0519 1.7 38
  133.0735 0.6 13
  134.0446 0.7 15
  134.0942 1.2 27
  143.0727 1.7 38
  144.0798 9.1 207
  145.0732 10.7 243
  146.0605 0.8 18
  146.0832 8.7 197
  147.0906 12.2 277
  148.077 0.7 15
  149.0715 1.3 29
  157.0516 1.5 34
  159.054 0.7 15
  159.0886 1.3 29
  160.0997 0.6 13
  161.1066 4.1 93
  172.0745 1.5 34
  173.0716 1.3 29
  174.0775 6 136
  189.1024 30.7 698
//