| SpectraBase Spectrum ID |
CH0DJQkMah6 |
| Name |
NAGlySer 12:0/16:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
592.408752144 u |
| Formula |
C33H56N2O7 |
| InChI |
InChI=1S/C33H56N2O7/c1-3-5-7-9-10-11-12-17-21-25-32(39)42-28(22-18-14-8-6-4-2)23-19-15-13-16-20-24-30(37)34-26-31(38)35-29(27-36)33(40)41/h6,8,18-19,22-23,28-29,36H,3-5,7,9-17,20-21,24-27H2,1-2H3,(H,34,37)(H,35,38)(H,40,41)/b8-6-,22-18-,23-19- |
| InChIKey |
KOXOIAHXYUDLTO-NJVKLCKPNA-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 |
CCCCCCCCCCCC(=O)OC(\C=C/CCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
