MassBank Record: EQ279805



 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ279805
RECORD_TITLE: 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 75; 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$LINK: CHEMSPIDER 24133 CH$LINK: COMPTOX DTXSID40158150
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$SPLASH: splash10-0adi-9200000000-3633d1d4895a781693e9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 1.38 55.0178 C3H3O+ 1 55.0178 -0.2 56.0496 C3H6N+ 1 56.0495 1.33 65.0386 C5H5+ 1 65.0386 0.51 70.0652 C4H8N+ 1 70.0651 0.35 72.0445 C3H6NO+ 1 72.0444 0.97 79.0542 C6H7+ 1 79.0542 0.3 95.0492 C6H7O+ 1 95.0491 0.93 105.0448 C6H5N2+ 1 105.0447 1.19 106.0653 C7H8N+ 1 106.0651 1.64 107.049 C7H7O+ 1 107.0491 -1.13 116.057 C2H6N5O+ 1 116.0567 2.53 134.0717 C7H8N3+ 1 134.0713 3.48 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 53.0386 481.8 80 55.0178 258.8 43 56.0496 3451.8 577 65.0386 459 76 70.0652 578 96 72.0445 5973.8 999 79.0542 4005.3 669 95.0492 1559.6 260 105.0448 608 101 106.0653 2063.5 345 107.049 332.7 55 116.057 328.6 54 134.0717 2239.9 374 //

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