Spectrum PS009103 for Indole-3-carboxyaldehyde

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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
145.052
C9H7NO
145.052763844
O=CC1=CNC=2C=CC=CC12
InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
OLNJUISKUQQNIM-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS009103
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
30
Q
CENTROID
[M+H]+
MS2
positive
1.746581046363532
0.8399279380331082
146.12
[M+H]+
405.59920613199245 ppm
0.05926615600000673 Da