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VITAMIN-D3;9,10-SECOCHOLESTA-5,7,10(19)-TRIEN-3-BETA-OL
SpectraBase Compound ID tz3u3smpGk
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
Mol Weight 384.6 g/mol
Molecular Formula C27H44O
Exact Mass 384.339216 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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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]
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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