MassBank Record: AU224002



 1-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU224002
RECORD_TITLE: 1-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: , Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2240

CH$NAME: 1-Methylbenzotriazole CH$NAME: 1-methylbenzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H7N3 CH$EXACT_MASS: 133.0639972 CH$SMILES: Cn1c2ccccc2nn1 CH$IUPAC: InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 CH$LINK: CAS 29385-43-1 CH$LINK: PUBCHEM CID:25902 CH$LINK: INCHIKEY HXQHRUJXQJEGER-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 24133 CH$LINK: COMPTOX DTXSID40158150
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 3.908 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 134.0717 MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-001i-0900000000-323215862911c88f9886 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0445 C7H5N2+ 1 117.0447 -2.22 133.0633 C7H7N3+ 1 133.0634 -1.43 134.0716 C7H8N3+ 1 134.0713 2.71 135.0746 C6[13]CH8N3+ 1 135.0752 -4.22 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 117.0445 4108 5 133.0633 10800 13 134.0716 810652 999 135.0746 54432 67 //