| SpectraBase Spectrum ID |
39yckCFFMHF |
| Name |
PI-Cer 12:2;2O/12:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
651.338363169 u |
| Formula |
C30H54NO12P |
| InChI |
InChI=1S/C30H54NO12P/c1-3-5-7-9-11-13-15-17-21(32)19-24(34)31-22(23(33)18-16-14-12-10-8-6-4-2)20-42-44(40,41)43-30-28(38)26(36)25(35)27(37)29(30)39/h8,10,13,15-16,18,21-23,25-30,32-33,35-39H,3-7,9,11-12,14,17,19-20H2,1-2H3,(H,31,34)(H,40,41)/b10-8+,15-13-,18-16+ |
| InChIKey |
GTZLCJHIVIRATQ-TVPPWHHANA-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 |
CCCCCC\C=C/CC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
