Isobaric tag masses

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justin
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Isobaric tag masses

Postby justin » Thu Jul 28, 2011 12:27 pm

I'm trying to do some calculations and I was wondering if anyone knew the masses of iTRAQ and TMT reporter tags after fragmentation? Many thanks!
Justin

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Doug
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Postby Doug » Thu Jul 28, 2011 12:56 pm

Yeah. We calculated these awhile back for both CAD and ETD and are the current masses used for quantitation in the COMPASS software suite.

iTRAQ
CAD = 113.1078 ETD = 101.1073
CAD = 114.1112 ETD = 101.1073
CAD = 115.1083 ETD = 102.1044
CAD = 116.1116 ETD = 104.1111
CAD = 117.1150 ETD = 104.1111
CAD = 118.1120 ETD = 106.1115
CAD = 119.1153 ETD = 106.1115
CAD = 121.1220 ETD = 108.1182

TMT
CAD = 126.1283 ETD = 114.1279
CAD = 127.1316 ETD = 114.1279
CAD = 128.1350 ETD = 116.1347
CAD = 129.1383 ETD = 116.1347
CAD = 130.1417 ETD = 118.1415
CAD = 131.1387 ETD = 119.1384

For structures and more info regarding ETD of iTRAQ tags you can check out these two papers.

Phanstiel D, Zhang Y, Marto JA, Coon JJ. Peptide and protein quantification
using iTRAQ with electron transfer dissociation. J Am Soc Mass Spectrom. 2008
Sep;19(9):1255-62. Epub 2008 Jun 17. PubMed PMID: 18620867; PubMed Central PMCID:
PMC2562465.


Phanstiel D, Unwin R, McAlister GC, Coon JJ. Peptide quantification using
8-plex isobaric tags and electron transfer dissociation tandem mass spectrometry.
Anal Chem. 2009 Feb 15;81(4):1693-8. PubMed PMID: 19154110; PubMed Central PMCID:
PMC2681235.

Craig
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Postby Craig » Thu Jul 28, 2011 3:10 pm

I have compiled the following table of the important data for iTRAQ and TMT reporter tags with collisional dissociation:

[TABLE="class: grid"]
[TR]
[TD][/TD]
[TD]nominal m/z[/TD]
[TD]formula[/TD]
[TD]neutral mass[/TD]
[TD]m/z[/TD]
[/TR]
[TR]
[TD]iTRAQ 4-plex[/TD]
[TD]114[/TD]
[TD]C[SUB]5[/SUB][SUP]13[/SUP]CH[SUB]12[/SUB]N[SUB]2[/SUB][/TD]
[TD]113.103403[/TD]
[TD]114.11068[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]115[/TD]
[TD]C[SUB]4[/SUB][SUP]13[/SUP]C[SUB]2[/SUB]H[SUB]12[/SUB]N[SUB]2[/SUB][/TD]
[TD]114.106758[/TD]
[TD]115.114034[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]116[/TD]
[TD]C[SUB]4[/SUB][SUP]13[/SUP]C[SUB]2[/SUB]H[SUB]12[/SUB]N[SUP]15[/SUP]N[/TD]
[TD]115.103793[/TD]
[TD]116.111069[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]117[/TD]
[TD]C[SUB]3[/SUB][SUP]13[/SUP]C[SUB]3[/SUB]H[SUB]12[/SUB]N[SUP]15[/SUP]N[/TD]
[TD]116.107148[/TD]
[TD]117.114424[/TD]
[/TR]
[TR]
[TD]iTRAQ 8-plex[/TD]
[TD]113[/TD]
[TD]C[SUB]6[/SUB]H[SUB]12[/SUB]N[SUB]2[/SUB][/TD]
[TD]112.100048[/TD]
[TD]113.107325[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]114[/TD]
[TD]C[SUB]5[/SUB][SUP]13[/SUP]CH[SUB]12[/SUB]N[SUB]2[/SUB][/TD]
[TD]113.103403[/TD]
[TD]114.11068[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]115[/TD]
[TD]C[SUB]5[/SUB][SUP]13[/SUP]CH[SUB]12[/SUB]N[SUP]15[/SUP]N[/TD]
[TD]114.100438[/TD]
[TD]115.107715[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]116[/TD]
[TD]C[SUB]4[/SUB][SUP]13[/SUP]C[SUB]2[/SUB]H[SUB]12[/SUB]N[SUP]15[/SUP]N[/TD]
[TD]115.103793[/TD]
[TD]116.111069[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]117[/TD]
[TD]C[SUB]3[/SUB][SUP]13[/SUP]C[SUB]3[/SUB]H[SUB]12[/SUB]N[SUP]15[/SUP]N[/TD]
[TD]116.107148[/TD]
[TD]117.114424[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]118[/TD]
[TD]C[SUB]3[/SUB][SUP]13[/SUP]C[SUB]3[/SUB]H[SUB]12[/SUB][SUP]15[/SUP]N[SUB]2[/SUB][/TD]
[TD]117.104183[/TD]
[TD]118.111459[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]119[/TD]
[TD]C[SUB]2[/SUB][SUP]13[/SUP]C[SUB]4[/SUB]H[SUB]12[/SUB][SUP]15[/SUP]N[SUB]2[/SUB][/TD]
[TD]118.107538[/TD]
[TD]119.114814[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]121[/TD]
[TD][SUP]13[/SUP]C[SUB]6[/SUB]H[SUB]12[/SUB][SUP]15[/SUP]N[SUB]2[/SUB][/TD]
[TD]120.114247[/TD]
[TD]121.121524[/TD]
[/TR]
[TR]
[TD]TMT duplex[/TD]
[TD]126[/TD]
[TD]C[SUB]8[/SUB]H[SUB]15[/SUB]N[/TD]
[TD]125.120449[/TD]
[TD]126.127726[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]127[/TD]
[TD]C[SUB]7[/SUB][SUP]13[/SUP]CH[SUB]15[/SUB]N[/TD]
[TD]126.123804[/TD]
[TD]127.131081[/TD]
[/TR]
[TR]
[TD]TMT sixplex[/TD]
[TD]126[/TD]
[TD]C[SUB]8[/SUB]H[SUB]15[/SUB]N[/TD]
[TD]125.120449[/TD]
[TD]126.127726[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]127[/TD]
[TD]C[SUB]7[/SUB][SUP]13[/SUP]CH[SUB]15[/SUB]N[/TD]
[TD]126.123804[/TD]
[TD]127.131081[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]128[/TD]
[TD]C[SUB]6[/SUB][SUP]13[/SUP]C[SUB]2[/SUB]H[SUB]15[/SUB]N[/TD]
[TD]127.127159[/TD]
[TD]128.134436[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]129[/TD]
[TD]C[SUB]5[/SUB][SUP]13[/SUP]C[SUB]3[/SUB]H[SUB]15[/SUB]N[/TD]
[TD]128.130514[/TD]
[TD]129.13779[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]130[/TD]
[TD]C[SUB]4[/SUB][SUP]13[/SUP]C[SUB]4[/SUB]H[SUB]15[/SUB]N[/TD]
[TD]129.133869[/TD]
[TD]130.141145[/TD]
[/TR]
[TR]
[TD][/TD]
[TD]131[/TD]
[TD]C[SUB]4[/SUB][SUP]13[/SUP]C[SUB]4[/SUB]H[SUB]15[/SUB][SUP]15[/SUP]N[/TD]
[TD]130.130904[/TD]
[TD]131.13818[/TD]
[/TR]
[/TABLE]

The iTRAQ 4-plex data comes from http://chromatographyonline.findanalytichem.com/lcgc/article/articleDetail.jsp?id=460302&sk=&date=&pageID=3 (Figure 2), the iTRAQ 8-plex data from http://theravalues.com/english/services/pro_itraq.html (Figure 1), and the TMT data from http://www.piercenet.com/instructions/2162073.pdf (bottom of page 3).

If you are looking for the mass shifts from the entire tag, I recommend UniMod. You can search for iTRAQ or TMT and it will give you information about each distinct elemental composition.


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