| SpectraBase Spectrum ID |
2N8A5bHCS9D |
| Name |
Itraconazole |
| CAS Registry Number |
84625-61-6 |
| Collision Energy |
35 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
704.239307132 u |
| Formula |
C35H38Cl2N8O4 |
| InChI |
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1 |
| InChIKey |
VHVPQPYKVGDNFY-ZPGVKDDISA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
P |
| Ionization Type |
ESI+ |
| Molecular Weight |
705.647 g/mol |
| Nominal Mass |
704 u |
| Precursor Ion |
[M+H]+ |
| Precursor m/z |
705.247 |
| SMILES |
C1(Cl)=C([C@@]2(O[C@](CO2)(COC2=CC=C(N3CCN(CC3)C3=CC=C(N4C(=O)N(N=C4)C(CC)C)C=C3)C=C2)[H])CN2N=CN=C2)C=CC(Cl)=C1 |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_+_455.5 |
