MassBank Record: TUE00033



 5-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00033
RECORD_TITLE: 5-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE reference standard

CH$NAME: 5-Methylbenzotriazole CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H7N3 CH$EXACT_MASS: 133.06400 CH$SMILES: Cc1ccc2c(c1)[nH]nn2 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8381
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000) AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 134.07128 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-0fb9-9000000000-b6e2e32ae003748abba4 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 39.0224 4816 48 41.0256 1299 13 42.0333 907 9 50.0148 565 6 51.0227 59030 593 52.0180 973 10 52.0302 571 6 53.0385 9044 91 54.0338 2257 23 63.0230 7060 71 64.0309 3714 37 65.0387 2189 22 66.0337 1687 17 66.0460 1916 19 67.0417 4270 43 77.0387 99453 999 78.0339 1669 17 78.0461 2292 23 79.0542 6592 66 80.0494 2231 22 89.0388 924 9 91.0416 5078 51 104.0495 2458 25 //