Spectrum MoNA010447 for Trigonelline

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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/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
WWNNZCOKKKDOPX-UHFFFAOYSA-N
C7H7NO2
137.047678464
O=C([O-])C1=CC=C[N+](=C1)C

Mass Spectral Metadata

NameValue
7.257138 minutes
0
Ipputa Tada, Hiroshi Tsugawa, Isabel Meister, Pei Zhang, Rie Shu, Riho Katsumi, Craig E. Wheelock, Masanori Arita, Romanas Chaleckis
Agilent 6550 iFunnel
LC-ESI-QTOF
CC-BY
MS1
AIF
Merck SeQuant ZIC HILIC (2.1 x 100 mm, 3.5 µm particle size) with Merck SeQuant ZIC HILIC Guard column (2.1 mm x 2 mm, 3.5 µm particle size)
5/95 at 0-1.5 min, 60/40 at 12-14 min, 75/25 at 14.2-17 min; 5/95 at 18-25 min
0.3ml/min
water with 0.1% formic acid (pH2.7)
acetonitrile with 0.1% formic acid
KI GIAR zic-HILIC Pos v0.92.msp.txt
DDA QTOF
DI (direct infusion)
0.10478761601181158
0.1511765739668175
138.054962158203
[M+H]+
4.971250480681786 ppm
-6.863057969894726E-4 Da