DO NOT MERGE

[sneumann]

test upload for validation

[meier-rene]

Hi,
there are some issues with these records. First issue is the RECORD_TITLE line. We use ; as field separator. Instead of RECORD_TITLE: Annotated; Tryptophan; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset
I suggest something like:
RECORD_TITLE: Tryptophan - Annotated; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset.
If you want to indicate, that the measured spectrum is not from a standard compound you can also follow the suggestions from https://pubs.acs.org/doi/10.1021/es5002105 and use something like
COMMENT: CONFIDENCE Probable structure by library spectrum match (Level 2a) or similar. There is already a number of records using this notation.
A minor issue appears in MSBNK-SMB_Measured-HSA002P0203001.txt: You can not mix structural identifier with different stereo chemistry. The InChI is describing a molecule with stereo chemistry while the SMILES is without. You need to choose a identical molecular structure. During validation these entries are compared with each other and are not accepted if they do not match.
I think these are all minor issues and are not too complicated to fix.

[meier-rene]

There has been already one contribution from Shin-Massbank. I think this is not needed any more. I will close it.