Spectrum EQ279809 for 1-Methyl-1,2,3-benzotriazole

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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/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
HXQHRUJXQJEGER-UHFFFAOYSA-N
C7H7N3
133.063997224
N1=NN(C=2C=CC=CC12)C

Mass Spectral Metadata

NameValue
EQ279809
2015.08.25
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
133.064
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
180 (nominal)
35000
XBridge C18 3.5um, 2.1x50mm, Waters
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
200 ul/min
2.7 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.9.6
positive
1.8076349999216126
0.8226901421761259
134.0713
[M+H]+
4.976635566172476 ppm
-6.672239999829799E-4 Da