| SpectraBase Spectrum ID |
2PBeolitPO4 |
| Name |
NAGly 16:2/17:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
575.454974063 u |
| Formula |
C35H61NO5 |
| InChI |
InChI=1S/C35H61NO5/c1-3-5-7-9-11-12-13-14-15-16-18-20-26-30-35(40)41-32(27-23-19-17-10-8-6-4-2)28-24-21-22-25-29-33(37)36-31-34(38)39/h7,9,12-13,23,27,32H,3-6,8,10-11,14-22,24-26,28-31H2,1-2H3,(H,36,37)(H,38,39)/b9-7-,13-12-,27-23- |
| InChIKey |
QGWWXUVCAAAANJ-GACOSTRENA-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.CCCCCCC/C=C\C%10CCCCCCC(=O)%20.CCC/C=C\C/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
