| SpectraBase Spectrum ID |
7MP60eXhvA3 |
| Name |
NAGly 17:2/23:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
675.580174578 u |
| Formula |
C42H77NO5 |
| InChI |
InChI=1S/C42H77NO5/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/h9,11,15,17,39H,3-8,10,12-14,16,18-38H2,1-2H3,(H,43,44)(H,45,46)/b11-9-,17-15- |
| InChIKey |
BYRKXXGTHVCIIR-XINOORGGNA-N |
| Ion Polarity |
N |
| 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-H]- |
| SMILES |
OC(=O)CN%20.CCCCCCCCCCCCCCC%10CCCCCCCC(=O)%20.CCCC/C=C\C/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
