MassBank Record: EQ279808



 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ279808
RECORD_TITLE: 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2798

CH$NAME: 1-Methyl-1,2,3-benzotriazole CH$NAME: 1-methylbenzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H7N3 CH$EXACT_MASS: 133.06400 CH$SMILES: CN1C2=CC=CC=C2N=N1 CH$IUPAC: InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 CH$LINK: CAS 13351-73-0 CH$LINK: PUBCHEM CID:25902 CH$LINK: INCHIKEY HXQHRUJXQJEGER-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 24133
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9845 MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0ufs-9100000000-ed8c0b21f2fc78f7556b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -1.03 51.023 C4H3+ 1 51.0229 1.44 53.0386 C4H5+ 1 53.0386 -0.12 63.0229 C5H3+ 1 63.0229 -1.06 65.0385 C5H5+ 1 65.0386 -0.56 77.0386 C6H5+ 1 77.0386 0.04 78.0338 C5H4N+ 1 78.0338 -0.46 79.0543 C6H7+ 1 79.0542 0.42 89.0387 C7H5+ 1 89.0386 1.95 95.0491 C6H7O+ 1 95.0491 -0.75 105.0449 C6H5N2+ 1 105.0447 1.29 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 50.0151 268 110 51.023 2432.3 999 53.0386 567.7 233 63.0229 360.2 147 65.0385 1215.4 499 77.0386 499.2 205 78.0338 367.9 151 79.0543 643.7 264 89.0387 500 205 95.0491 2175.1 893 105.0449 1296.4 532 //