| SpectraBase Spectrum ID |
6UNp2IyXLu4 |
| Name |
AHexCer (O-16:3)18:1;2O/26:4;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1079.836448833 u |
| Formula |
C66H113NO10 |
| InChI |
InChI=1S/C66H113NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-36-38-41-44-47-50-53-59(70)65(74)67-57(58(69)52-49-46-43-40-37-34-23-20-17-14-11-8-5-2)56-75-66-64(63(73)62(72)60(55-68)76-66)77-61(71)54-51-48-45-42-39-35-24-21-18-15-12-9-6-3/h9,12,15-16,18-19,21,24-26,28-29,31-32,49,52,57-60,62-64,66,68-70,72-73H,4-8,10-11,13-14,17,20,22-23,27,30,33-48,50-51,53-56H2,1-3H3,(H,67,74)/b12-9+,18-15+,19-16-,24-21-,26-25-,29-28-,32-31-,52-49? |
| InChIKey |
NKEGFIAIDXJESU-WENUAPFNNA-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 |
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCC\C=C/C=C/C=C/CC)NC(=O)C(O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
