Spectrum ETS00115 for 1-Methylbenzotriazole

Rating: (*)(*)(*)(*)(*)

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
ETS00115
2016.02.03 (Created 2014.06.25)
Huntscha S, Schymanski E, Hofstetter TB, Spahr S, Hollender J, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2016 Eawag, Duebendorf, Switzerland
Huntscha, S.; Hofstetter, T. B.; Schymanski, E. L.; Spahr, S.; Hollender, J. Biotransformation of Benzotriazoles: Insights from Transformation Product Identification and Compound-Specific Isotope Analysis. Environmental Science & Technology 2014, 48 (8), 4435–43. DOI:10.1021/es405694z
133.064
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
scaled 80 (m/z=200) to 110 (m/z=120)
7500
Atlantis T3 3um, 3x150mm, Waters
90/10 at 0-8 min, 5/95 at 18-21 min
300 ul/min
20.1 min
water with 0.1% formic acid
methanol with 0.1% formic acid
Manual Extraction
positive
2.2627127594976577
0.7986383250116308
134.0706
[M+H]+
10.197791312769509 ppm
-0.0013672239999777958 Da