ACCESSION: MSBNK-BAFG-CSL23111011633
RECORD_TITLE: Isocaffeine; 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$NAME: Isocaffeine
CH$COMPOUND_CLASS: Natural_product
CH$FORMULA: C₈H₁₀N₄O₂
CH$EXACT_MASS: 194.0804
CH$SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C
CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
CH$LINK: CAS 519-32-4
CH$LINK: INCHIKEY LPHGQDQBBGAPDZ-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 4.729 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 195.0877
MS$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$SPLASH: splash10-00ri-4900000000-a738e48b036db67fe851
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.0339 3 203
  69.0441 7.5 509
  81.0441 0.6 40
  82.0189 0.4 27
  83.0599 1.3 88
  91.054 0.4 27
  95.0236 0.6 40
  95.0483 0.5 33
  97.0396 5.7 387
  108.0563 0.7 47
  109.0398 0.8 54
  110.0708 3 203
  111.0543 2.3 156
  122.0754 0.5 33
  123.0415 14 951
  136.0494 0.8 54
  138.0652 14.7 999
  195.0903 1.5 101
//