Skip to main content
. Author manuscript; available in PMC: 2018 Nov 1.
Published in final edited form as: J Am Soc Mass Spectrom. 2017 Aug 22;28(11):2330–2343. doi: 10.1007/s13361-017-1772-2

Table 1.

Assignment of OzID-MS product ions based on accurate mass measurement.

GalCer d18:1/18:0(2OH) GlcCer d18:2/16:0(2OH)
Assignment Molecular Formula Theoretical Mass Observed Mass Absolute Error Molecular Formula Theoretical Mass Observed Mass Absolute Error
(Th) (Th) (ppm) (Th) (Th) (ppm)
[M+Na+O3]+ C42H81NO12Na 814.5656 814.5629 3.34 C40H75NO12Na 784.5187 784.5182 0.60
[M+Na]+ C42H81NO9Na 766.5809 766.5814 0.69 C40H75NO9Na 736.5339 736.5330 1.25
Criegee ion (n-14) C28H53NO11Na 602.3516 602.3486 5.00 C26H49NO11Na 574.3203 574.3222 3.28
Aldehyde ion (n-14) C28H53NO10Na 586.3567 586.3570 0.52 C26H49NO10Na 558.3254 558.3257 0.54
Criegee ion (n-10) - - - - C30H55NO11Na 628.3673 628.3663 1.53
Aldehyde ion (n-10) - - - - C30H55NO10Na 612.3723 612.3720 0.57
-H2C=O C27H51NO9Na 556.3461 556.3466 0.84 C25H47NO9Na 528.3148 528.3139 1.77