| SpectraBase Spectrum ID |
6UOOJh1vlGn |
| Name |
NAGlySer 10:0/18:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
594.424402209 u |
| Formula |
C33H58N2O7 |
| InChI |
InChI=1S/C33H58N2O7/c1-3-5-7-9-11-13-14-18-22-28(42-32(39)25-21-15-12-10-8-6-4-2)23-19-16-17-20-24-30(37)34-26-31(38)35-29(27-36)33(40)41/h11,13,18,22,28-29,36H,3-10,12,14-17,19-21,23-27H2,1-2H3,(H,34,37)(H,35,38)(H,40,41)/b13-11-,22-18- |
| InChIKey |
QRMQEERMUPBZEI-SGJAMGDONA-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 |
CCCCCCCCCC(=O)OC(CCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
