Table S2.

MS/MS parameters and LC retention time for target xanthine alkaloids

CompoundParent ion (m/z)Fragment ion (m/z)Collision energy (eV)MS scan functionRetention time (min)
Xanthine1531101714.67
1-Methylxanthine1671101729.36
3-Methylxanthine1671241728.82
7-Methylxanthine1671241728.23
Theobromine18113817312.09
Theophylline*181124, 9630312.92
Paraxanthine*181124, 5535312.70
Caffeine19513814415.69
  • * The most abundant fragment ion is listed first.