SpectraBase Compound ID | 4iOIMtFNCg9 |
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InChI | InChI=1S/C42H79NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-29-33-37-42(47)48-39(34-30-26-23-21-19-16-14-12-10-8-6-4-2)35-31-27-25-28-32-36-40(44)43-38-41(45)46/h15,17,39H,3-14,16,18-38H2,1-2H3,(H,43,44)(H,45,46)/b17-15- |
InChIKey | JBOPKQINVLMVTA-ICFOKQHNNA-N |
Mol Weight | 678.1 g/mol |
Molecular Formula | C42H79NO5 |
Exact Mass | 677.595825 g/mol |
SpectraBase Spectrum ID | LEEEgAWGAgZ |
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Name | NAGly 17:1/23:0 |
Classification | Fatty acyls [FA] |
Comments | N-acyl glycine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 677.595824643 u |
Formula | C42H79NO5 |
InChI | InChI=1S/C42H79NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-29-33-37-42(47)48-39(34-30-26-23-21-19-16-14-12-10-8-6-4-2)35-31-27-25-28-32-36-40(44)43-38-41(45)46/h15,17,39H,3-14,16,18-38H2,1-2H3,(H,43,44)(H,45,46)/b17-15- |
InChIKey | JBOPKQINVLMVTA-ICFOKQHNNA-N |
Ion Polarity | P |
Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
Precursor Ion | [M+NH4]+ |
SMILES | OC(=O)CN%20.CCCCCCCCCCCCCCC%10CCCCCCCC(=O)%20.CCCCCCC/C=C\CCCCCCCC(=O)O%10 |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |