SpectraBase Spectrum ID |
CioBHnYkGNW |
Name |
Colecalciferol |
CAS Registry Number |
67-97-0 |
Collision Gas |
N2 |
Comments |
FTMS + p ESI d Full ms2 [email protected] [50.00-410.00] |
Copyright |
Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
Formula |
C27H44O |
InChI |
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+ |
InChIKey |
QYSXJUFSXHHAJI-FWSOMWAYSA-N |
Inlet Type |
UHPLC |
Instrument Name |
Thermo Fisher Q Exactive Orbitrap |
Ion Polarity |
P |
Ionization Type |
HESI |
Precursor Ion |
[M+H]+ |
SMILES |
OC1C\C(=C/C=C/2C3C(C)(C(C(CCCC(C)C)C)CC3)CCC2)C(=C)CC1 |
Sample Comments |
The MMHW Reference Handbook is attached to Record #1, under the Attachments tab. Refer to this reference for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
Selected Ion Charge |
1 |
Source of Spectrum |
Maurer/Meyer/Helfer/Weber c/o Saarland University Homburg/Saar |
Spectrum Type |
ms2 |
Technique |
HCD |