Spectrum AU104507 for Cefazolin

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
MLYYVTUWGNIJIB-BXKDBHETSA-N
C14H14N8O4S3
454.030013928
O=C(O)C1=C(CSC2=NN=C(S2)C)CSC3N1C(=O)C3N=C(O)CN4N=NN=C4

Mass Spectral Metadata

NameValue
AU104507
2016.02.25
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2016 Department of Chemistry, University of Athens
454.0300139
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
10 eV
35000
ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 17.1-25 min
200 uL/min
5.679 min
Water with 0.01% formic acid and 1mM ammonium formate
Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
identity on assigned fragments and MS1
RMassBank 1.99.10
positive
1.537644437441267
0.6998121417817986
455.0373
[M+H]+
1.503015247323314 ppm
-6.83928000000833E-4 Da