| SpectraBase Spectrum ID |
EqWq25hedWU |
| Name |
PI-Cer 24:2;3O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
653.354013233 u |
| Formula |
C30H56NO12P |
| InChI |
InChI=1S/C30H56NO12P/c1-3-5-7-8-9-10-11-12-13-14-16-17-21(32)19-24(34)31-22(23(33)18-15-6-4-2)20-42-44(40,41)43-30-28(38)26(36)25(35)27(37)29(30)39/h12-13,16-17,21-23,25-30,32-33,35-39H,3-11,14-15,18-20H2,1-2H3,(H,31,34)(H,40,41)/b13-12-,17-16- |
| InChIKey |
MFRBYAFZTSDUFX-NQJJCMTONA-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 |
CCCCCCCC\C=C/C\C=C/C(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
