MassBank Record: EQ279106



 1H-Benzotriazole, 4(or 5)-methyl-; 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: EQ279106
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; 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 2791

CH$NAME: 1H-Benzotriazole, 4(or 5)-methyl- CH$NAME: 4-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H7N3 CH$EXACT_MASS: 133.06400 CH$SMILES: n1nc2c(cccc2[nH]1)C CH$IUPAC: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 29878-31-7 CH$LINK: PUBCHEM CID:122499 CH$LINK: INCHIKEY CMGDVUCDZOBDNL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 109219
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 134.0712 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: splash10-004i-9300000000-bf3e8468b4bb49057d37 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.03 51.0229 C4H3+ 1 51.0229 0.26 53.0386 C4H5+ 1 53.0386 0.44 54.0338 C3H4N+ 1 54.0338 0.08 55.0179 C3H3O+ 1 55.0178 0.16 56.0495 C3H6N+ 1 56.0495 0.79 63.0229 C5H3+ 1 63.0229 0.21 65.0386 C5H5+ 1 65.0386 -0.25 66.0338 C4H4N+ 1 66.0338 -0.08 66.0464 C5H6+ 1 66.0464 -0.18 67.0416 C4H5N+ 1 67.0417 -0.16 77.0385 C6H5+ 1 77.0386 -0.6 78.0338 C5H4N+ 1 78.0338 -0.2 78.0464 C6H6+ 1 78.0464 0.36 79.0542 C6H7+ 1 79.0542 -0.46 80.0494 C5H6N+ 1 80.0495 -0.69 81.0335 C5H5O+ 1 81.0335 -0.26 89.0386 C7H5+ 1 89.0386 0.04 90.0338 C6H4N+ 1 90.0338 0.16 91.0417 C6H5N+ 1 91.0417 0.21 94.0413 C6H6O+ 1 94.0413 0.25 95.0491 C6H7O+ 1 95.0491 -0.01 96.0444 C5H6NO+ 1 96.0444 -0.21 104.0496 C7H6N+ 1 104.0495 0.81 105.0448 C6H5N2+ 1 105.0447 0.34 106.0651 C7H8N+ 1 106.0651 0.04 134.0713 C7H8N3+ 1 134.0713 -0.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 50.0151 7036820 20 51.0229 7587184.5 22 53.0386 59943044 176 54.0338 2123714.2 6 55.0179 3858073 11 56.0495 513032.1 1 63.0229 2047769.5 6 65.0386 8809374 25 66.0338 2617677.2 7 66.0464 13752376 40 67.0416 12089145 35 77.0385 154199696 454 78.0338 12052346 35 78.0464 5914077 17 79.0542 339161056 999 80.0494 18779444 55 81.0335 6853655.5 20 89.0386 8132264.5 23 90.0338 1207538.4 3 91.0417 5822327.5 17 94.0413 3125224.8 9 95.0491 235385408 693 96.0444 13438473 39 104.0496 3374687.2 9 105.0448 125854288 370 106.0651 76226400 224 134.0713 170027920 500 //