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Published 20 hours ago • verified publisher icon MassBank

Suspect of wrong structure annotation in RIKEN (PR309083, PR309084 and PR309087)

Open bachi55 opened this issue 3 years ago • 1 comments

Hi,

I stumbled over something that looks to me like a structure miss-annotation in a few RIKEN records.

PR309083 image image

  • InChIKey: RCMABBHQYMBYKV-UHFFFAOYSA-N
  • Retention time: 6.72

PR309084 image image

  • InChIKey: RWKJTIHNYSIIHW-UHFFFAOYSA-N
  • Retention time: 6.77

PR309087 image image

  • InChIKey: RCMABBHQYMBYKV-UHFFFAOYSA-N
  • Retention time: 9.22

Here, to me (as really not MS person) it looks like PR309083 and PR309084 are more similar in spectrum and retention time, than PR309083 is with PR309087. So, I guess even if 83 and 84 would not be the same structure, 83 and 87 should not be either.

However, it can be I miss here something. For example, missing stereo-chemistry annotation which leads to the different retention times and was maybe out of scope of the experiments. However, even than the spectra might should look more similar?

Best regards,

Eric

bachi55 avatar May 12 '21 06:05 bachi55