MassBank Record: TUE00047



 4-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: TUE00047
RECORD_TITLE: 4-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 40.0V; [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 NEGATIVE 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$FOCUSED_ION: PRECURSOR_M/Z 132.05672 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-0udr-9000000000-dca34bb5c350046c2a75 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 39.0228 106 32 40.0184 948 284 42.0088 163 49 49.0078 256 77 50.0033 3329 999 51.0236 348 104 52.0184 137 41 63.0113 1094 328 63.0251 58 17 64.0192 349 105 78.0349 80 24 88.0192 2534 760 89.0268 578 173 90.0344 115 35 102.0351 113 34 103.0427 397 119 104.0493 118 35 132.0566 93 28 //

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