| SpectraBase Spectrum ID |
9yg3Lc5xO50 |
| Name |
NAGly 16:4/14:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
529.376723741 u |
| Formula |
C32H51NO5 |
| InChI |
InChI=1S/C32H51NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-23-27-32(37)38-29(24-20-8-6-4-2)25-21-18-19-22-26-30(34)33-28-31(35)36/h5,7,10-11,13-14,16-17,20,24,29H,3-4,6,8-9,12,15,18-19,21-23,25-28H2,1-2H3,(H,33,34)(H,35,36)/b7-5-,11-10-,14-13-,17-16-,24-20- |
| InChIKey |
DRWRFJPBHPITTB-NCFJJRDENA-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+H]+ |
| SMILES |
OC(=O)CN%20.CCCC/C=C\C%10CCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
