ACCESSION: MSBNK-BAFG-CSL23111011638
RECORD_TITLE: Isocaffeine; 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$NAME: Isocaffeine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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$SPLASH: splash10-000j-1900000000-d7af1e6956ec8f5b971b
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  42.0335 2.3 58
  69.0444 4.7 119
  83.0609 0.8 20
  91.0552 0.6 15
  95.0254 0.6 15
  97.0393 6 152
  109.0382 0.8 20
  110.0712 5 127
  111.0547 3.2 81
  122.0722 0.4 10
  123.043 6.3 160
  136.0509 1.2 30
  138.0662 39.3 999
  153.0358 0.6 15
  195.0882 22.7 577
//