MassBank Record: EQ279807



 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ279807
RECORD_TITLE: 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-054k-9200000000-cf9d1981f8aa9dd33446 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.023 C4H3+ 1 51.0229 1.24 53.0385 C4H5+ 1 53.0386 -0.88 55.018 C3H3O+ 1 55.0178 2.89 65.0385 C5H5+ 1 65.0386 -0.87 72.0444 C3H6NO+ 1 72.0444 -0.28 78.0338 C5H4N+ 1 78.0338 -0.07 79.0543 C6H7+ 1 79.0542 0.42 89.0387 C7H5+ 1 89.0386 1.72 95.0492 C6H7O+ 1 95.0491 0.93 105.0448 C6H5N2+ 1 105.0447 0.62 106.0653 C7H8N+ 1 106.0651 1.17 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 51.023 645.7 180 53.0385 670.4 187 55.018 307.6 86 65.0385 1372.8 384 72.0444 497.8 139 78.0338 285.5 79 79.0543 2511.8 703 89.0387 362.7 101 95.0492 3565.3 999 105.0448 2111.7 591 106.0653 598.2 167 //