[Rakkoonn]

I've got a set of spectres of an ester that I need to use to come up with the formula of substance. Here's what I get from that:

IR - we've got a strong signal at 1736cm-1 which comes from C=O and at 3451cm-1 which could be either N-H or O-H

Mass - 45m/'z, 100% - I guess it's OC2H5, 103 could be the molecular mass; then the acid part must be a glycine

so we've got a possible glycine ethyl ester

NMR - I'm no good at those, but signals at:

4,2ppm - can be CH2 from ethyl group

1,4ppm - might come from CH2 group in acid part; but why only two peaks are present

1,3ppm - CH3 from ethyl group, distansed from 4,2ppm signal because influenced by nearby oxygen atom

Here are the spectres:






thanks in advance & sorry for any mistakes in my English

[Yggdrasil]

This wikipedia article may be of help:

http://en.wikipedia.org/wiki/Nitrogen_rule_(with_regard_to_mass_spectrometry)

Since your molecular ion peak in the MS has an odd molecular weight, then your compound likely has a nitrogen in it.

[Rakkoonn]

Yep. I've already included that. I'm 90% sure that it's

NH2CH2COOC2H5 - glycine ethyl ester

I've analazyed the mass spectrum quite thoroughly:

75 - its the molecular mass minus C=O and then
28 (not highlited on the spectrum) is the "missing" C=O
58 - NH2CH2CO - a typical fragmentation for R'-CO-R
30 - NH2CH2
29 - C2H5

I just need to get sure that it really is that ester. More help will be greatly apreciated

[Rakkoonn]

Thanks for help 

This topic can be deleted - I've already interpreted that. It's ethyl lactate

Please remove this topic

[Borek]

This topic can be deleted - I've already interpreted that. It's ethyl lactate

Please remove this topic

No way, it may be usefull for someone else

[chiralic]

I've already interpreted that. It's ethyl lactate

Complementary information to this post:

Information about "ethyl lactate" (Fragmentation mechanism, Molecular ions) on this link:
http://www.chem.vu.nl/en/sec/fc/Publications/jms207(2001)217.pdf

Chiralic