MassBank Record: UF417703



 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF417703
RECORD_TITLE: 1H-Benzotriazole; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4177

CH$NAME: 1H-Benzotriazole CH$NAME: 2H-Benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H5N3 CH$EXACT_MASS: 119.0483 CH$SMILES: N1N=NC2=CC=CC=C12 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: CHEBI 75331 CH$LINK: PUBCHEM CID:7220 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6950
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.478 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1332 MS$FOCUSED_ION: PRECURSOR_M/Z 120.0556 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-jz00000000-b88bcf5b7eb3ff091ccb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.12 92.0496 C6H6N+ 1 92.0495 1.49 120.0559 C6H6N3+ 1 120.0556 1.89 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 65.0386 3430.9 115 92.0496 13055.1 439 120.0559 29665.7 999 //