Spectrum UA008502 for 5-Methyl-1H-benzotriazole

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/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
LRUDIIUSNGCQKF-UHFFFAOYSA-N
C7H7N3
133.063997224
N1=NC=2C=CC(=CC2N1)C

Mass Spectral Metadata

NameValue
UA008502
2017.08.17
Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
CC BY
Copyright (C) 2017
Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
133.064
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
80 % (nominal)
30000
Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
200 uL/min
20.608 min
water with 0.1% formic acid
methanol
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.5.0
positive
1.5576944859272406
0.676498119729323
134.0713
[M+H]+
4.976635566172476 ppm
-6.672239999829799E-4 Da