| SpectraBase Spectrum ID |
KgqQHuPy5Ay |
| Name |
ST 24:1;O4;G/16:3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
681.496838875 u |
| Formula |
C42H67NO6 |
| InChI |
InChI=1S/C42H67NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-40(48)49-32-25-26-41(3)31(27-32)20-21-33-35-23-22-34(42(35,4)37(44)28-36(33)41)30(2)19-24-38(45)43-29-39(46)47/h6-7,9-10,12-13,30-37,44H,5,8,11,14-29H2,1-4H3,(H,43,45)(H,46,47)/b7-6-,10-9-,13-12- |
| InChIKey |
QIVHNFJHEGDBSV-QNEBEIHSNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)NCC(O)=O)C4(C)C(O)CC23)C1 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
