Spectrum GLS00153 for 3-Hydroxy-3-Methylglutaric acid

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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
Natural Product
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
NPOAOTPXWNWTSH-UHFFFAOYSA-N
C6H10O5
162.05282341999998
O=C(O)CC(O)(C)CC(=O)O

Mass Spectral Metadata

NameValue
GLS00153
2016.01.19 (Created 2012.08.03, modified 2013.07.31)
Miyagawa H, Akimoto S, Yamasaki K, GL Sciences Inc.
CC BY-SA
GLS
The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide(MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
162.05282
GCMS-2010 Plus, Shimadzu
EI-B
MS1
75 kPa
200 C
85-500
InertCap 5MS/NP 0.25 mmI.D. x 30 m, df=0.25 um
230 C
80 C(2 min)-15 C/min - 330C
1614
639.94
250 C
3 TMS
GCMSsolution
positive
3.62544618144888
0.6162242933589162