| SpectraBase Spectrum ID |
Gq77eprG6qb |
| Name |
NAGlySer 15:1/22:5 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
712.502652531 u |
| Formula |
C42H68N2O7 |
| InChI |
InChI=1S/C42H68N2O7/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-31-37(32-29-30-33-39(46)43-35-40(47)44-38(36-45)42(49)50)51-41(48)34-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,21,23,27,31,37-38,45H,3-4,6,8-10,15-16,19-20,22,24-26,28-30,32-36H2,1-2H3,(H,43,46)(H,44,47)(H,49,50)/b7-5-,13-11-,14-12-,18-17-,23-21-,31-27- |
| InChIKey |
YUYHJWGKLMXPSH-NNKIOIKYNA-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 |
CCCCC\C=C/CCCCCCCC(=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 |
