MassBank Record: EQ279806



 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ279806
RECORD_TITLE: 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-0adi-9200000000-f06cd414c473448b7f0f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -0.88 56.0495 C3H6N+ 1 56.0495 0.61 65.0385 C5H5+ 1 65.0386 -0.87 70.0651 C4H8N+ 1 70.0651 0.06 72.0444 C3H6NO+ 1 72.0444 0.83 79.0543 C6H7+ 1 79.0542 0.42 95.0493 C6H7O+ 1 95.0491 1.35 105.0448 C6H5N2+ 1 105.0447 0.34 106.0651 C7H8N+ 1 106.0651 -0.05 107.0493 C7H7O+ 1 107.0491 1.39 134.0712 C7H8N3+ 1 134.0713 -0.33 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 53.0385 1264.2 259 56.0495 2373.1 486 65.0385 377.4 77 70.0651 402.3 82 72.0444 3988 818 79.0543 4868.7 999 95.0493 1946.5 399 105.0448 1875.5 384 106.0651 1444.4 296 107.0493 286.6 58 134.0712 1326 272 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)