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Spectrum EAD000063 for THEOBROMINE_major
Originally submitted to the
EAD PFP NP lib
as PFP NP library
PFP NP library
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as JSON (Internal MoNA Format)
as MSP (NIST-compatible)
Submitter:
Fanzhou Kong
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Mass Spectrum
Ion Table / Peak Table
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Compound Information
biological
Chemical Names
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as MoNA JSON Record
Compound Metadata
Name
Value
SMILES
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Cn1cnc2c1c(=O)[nH]c(=O)n2C
Mass Spectral Metadata
Name
Value
retentiontime
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0.1857028425484682
spectrum type
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MS2
precursormz
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181.072002
formula
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C7H8N4O2
exactmass
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180.0647255
precursor type
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[M+H]+
ion mode
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P
spectrum entropy
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3.587969
normalized entropy
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0.2119050237449904
origin
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ead_pfp.msp