| SpectraBase Spectrum ID |
IJuxSIrrFUK |
| Name |
NAGlySer 12:0/22:5 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
672.471352402 u |
| Formula |
C39H64N2O7 |
| InChI |
InChI=1S/C39H64N2O7/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-28-34(48-38(45)31-25-23-21-18-12-10-8-6-4-2)29-26-27-30-36(43)40-32-37(44)41-35(33-42)39(46)47/h5,7,11,13,15-16,19-20,24,28,34-35,42H,3-4,6,8-10,12,14,17-18,21-23,25-27,29-33H2,1-2H3,(H,40,43)(H,41,44)(H,46,47)/b7-5-,13-11-,16-15-,20-19-,28-24- |
| InChIKey |
JNGRPIXMPBCDBE-RLPXEMRRNA-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(CCCCC(=O)NCC(=O)NC(CO)C(O)=O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
