| SpectraBase Spectrum ID |
6feQjaEk8fK |
| Name |
NAGly 16:3/12:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
505.376723741 u |
| Formula |
C30H51NO5 |
| InChI |
InChI=1S/C30H51NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-30(35)36-27(22-18-6-4-2)23-19-17-20-24-28(32)31-26-29(33)34/h5,7,9-10,12-13,27H,3-4,6,8,11,14-26H2,1-2H3,(H,31,32)(H,33,34)/b7-5-,10-9-,13-12- |
| InChIKey |
OHDIHRABNMHOSW-XQOKXTRKNA-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.CCCCCC%10CCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
