MassBank Record: UA000201



 Benzotriazole; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA000201
RECORD_TITLE: Benzotriazole; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2

CH$NAME: Benzotriazole CH$NAME: 2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H5N3 CH$EXACT_MASS: 119.0483 CH$SMILES: C1=CC=C2C(=C1)NN=N2 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$LINK: PUBCHEM CID:7220 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6950
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: ESI-ITFT AC$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$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 120.0556 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$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3
PK$SPLASH: splash10-0006-9000000000-a46e19218e16d51b62e6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0493 C6H6N+ 1 92.0495 -1.69 120.0554 C6H6N3+ 1 120.0556 -1.86 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 92.0493 1190138.5 999 120.0554 35897 30 //