| SpectraBase Spectrum ID |
4U0W8a2Pkca |
| Name |
NAGly 15:1/16:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
545.408023870 u |
| Formula |
C33H55NO5 |
| InChI |
InChI=1S/C33H55NO5/c1-3-5-7-9-10-11-12-13-14-15-20-24-28-33(38)39-30(25-21-17-8-6-4-2)26-22-18-16-19-23-27-31(35)34-29-32(36)37/h6,8,10-11,21-22,25-26,30H,3-5,7,9,12-20,23-24,27-29H2,1-2H3,(H,34,35)(H,36,37)/b8-6-,11-10-,25-21-,26-22- |
| InChIKey |
VJXBHDMCHSSKRN-PRJOFCSINA-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+H]+ |
| SMILES |
OC(=O)CN%20.CC/C=C\C/C=C\C%10/C=C\CCCCCC(=O)%20.CCCCC/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
