| SpectraBase Spectrum ID |
BWrYFHee6MO |
| Name |
PI-Cer 22:3;2O/19:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
887.588764199 u |
| Formula |
C47H86NO12P |
| InChI |
InChI=1S/C47H86NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(50)39(37-59-61(57,58)60-47-45(55)43(53)42(52)44(54)46(47)56)48-41(51)36-38(49)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,22,24-25,27,33,35,38-40,42-47,49-50,52-56H,3-18,21,23,26,28-32,34,36-37H2,1-2H3,(H,48,51)(H,57,58)/b20-19+,24-22-,27-25+,35-33+ |
| InChIKey |
BAUMGUOQLPGFRO-SLYWAXKSNA-N |
| Ion Polarity |
N |
| 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 |
CCCCCCCCC\C=C/CCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
