| SpectraBase Spectrum ID |
Hl98uRxhjDz |
| Name |
CE 42:3 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Cholesterol ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
982.944483166 u |
| Formula |
C69H122O2 |
| InChI |
InChI=1S/C69H122O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-49-67(70)71-62-54-56-68(5)61(58-62)50-51-63-65-53-52-64(60(4)48-46-47-59(2)3)69(65,6)57-55-66(63)68/h13-14,16-17,19-20,50,59-60,62-66H,7-12,15,18,21-49,51-58H2,1-6H3/b14-13-,17-16-,20-19- |
| InChIKey |
BNUIPAPJVSKWCH-BYBPBHJYNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
