MassBank Record: MSBNK-BAFG-CSL23111011631
ACCESSION: MSBNK-BAFG-CSL23111011631
RECORD_TITLE: Isocaffeine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-00xu-9600000000-af68ddecbc3af620df9d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
42.0337 8 761
69.0444 7.4 704
81.0441 0.9 85
82.0156 0.8 76
83.0597 0.5 47
95.0474 0.5 47
97.0392 1.5 142
108.0544 0.7 66
109.0394 0.5 47
110.0726 0.7 66
111.0536 0.9 85
123.0427 10.5 999
138.0681 1.6 152
//