MassBank Record: TUE00042



 4-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00042
RECORD_TITLE: 4-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege SEnvironmental Analytical Chemistry (EAC), University of Tuebingen, Zwiener CEnvironmental Analytical Chemistry (EAC), University of Tuebingen, 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 (Level 1)

CH$NAME: 4-Methylbenzotriazole CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H7N3 CH$EXACT_MASS: 133.06400 CH$SMILES: Cc1cccc2c1[nH]nn2 CH$IUPAC: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: INCHIKEY CMGDVUCDZOBDNL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 109219 CH$LINK: COMPTOX DTXSID50274037 CH$LINK: PUBCHEM CID:122499
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V AC$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$SPLASH: splash10-0059-9500000000-9719a2292753b977874c PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 39.0224 1426 15 51.0227 3642 38 53.0384 1419 15 65.0387 1328 14 66.0461 2639 27 67.0418 2108 22 77.0387 96481 999 78.0343 4764 49 79.0544 90927 941 80.0494 3335 35 89.0387 1598 17 91.0414 616 6 106.0651 25643 266 134.0713 95572 990 //

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