MassBank Record: EQ279107



 1H-Benzotriazole, 4(or 5)-methyl-; 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: EQ279107
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; 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 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$LINK: CHEMSPIDER 109219 CH$LINK: COMPTOX DTXSID50274037
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 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$SPLASH: splash10-004j-9100000000-289c01d8d9d7d416ac8c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.77 51.023 C4H3+ 1 51.0229 0.66 52.0182 C3H2N+ 1 52.0182 -0.3 53.0386 C4H5+ 1 53.0386 0.63 53.9974 C2NO+ 1 53.9974 -0.37 54.0339 C3H4N+ 1 54.0338 0.64 55.0179 C3H3O+ 1 55.0178 0.34 56.0495 C3H6N+ 1 56.0495 -0.46 63.0229 C5H3+ 1 63.0229 0.06 64.0182 C4H2N+ 1 64.0182 -0.09 64.0307 C5H4+ 1 64.0308 -0.18 65.0022 C4HO+ 1 65.0022 -0.02 65.0386 C5H5+ 1 65.0386 0.21 66.0338 C4H4N+ 1 66.0338 0.07 66.0464 C5H6+ 1 66.0464 0.13 67.0417 C4H5N+ 1 67.0417 -0.01 77.0385 C6H5+ 1 77.0386 -0.6 78.0338 C5H4N+ 1 78.0338 -0.07 78.0464 C6H6+ 1 78.0464 -0.15 79.0542 C6H7+ 1 79.0542 -0.21 80.0494 C5H6N+ 1 80.0495 -0.32 81.0335 C5H5O+ 1 81.0335 -0.39 89.0386 C7H5+ 1 89.0386 0.04 90.0339 C6H4N+ 1 90.0338 0.6 91.0417 C6H5N+ 1 91.0417 0.54 92.0371 C5H4N2+ 1 92.0369 2.5 94.0413 C6H6O+ 1 94.0413 0.36 95.0492 C6H7O+ 1 95.0491 0.2 96.0444 C5H6NO+ 1 96.0444 -0.21 104.0495 C7H6N+ 1 104.0495 0.14 105.0448 C6H5N2+ 1 105.0447 0.43 106.0418 C7H6O+ 1 106.0413 4.18 106.0651 C7H8N+ 1 106.0651 0.14 134.0713 C7H8N3+ 1 134.0713 0.12 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 50.0151 26045370 101 51.023 32583564 126 52.0182 765119.8 2 53.0386 79612144 310 53.9974 283198.3 1 54.0339 4633613.5 18 55.0179 4340397.5 16 56.0495 883337.9 3 63.0229 8302833.5 32 64.0182 401656 1 64.0307 2099780 8 65.0022 1170756.6 4 65.0386 15207527 59 66.0338 3992670.8 15 66.0464 14177255 55 67.0417 16769235 65 77.0385 204859152 797 78.0338 10821458 42 78.0464 7861870 30 79.0542 116986096 455 80.0494 15233942 59 81.0335 7227929.5 28 89.0386 6185416 24 90.0339 1171700.6 4 91.0417 9138863 35 92.0371 285149.8 1 94.0413 3319695.8 12 95.0492 256538800 999 96.0444 7168937 27 104.0495 5948255 23 105.0448 130753864 509 106.0418 884373.7 3 106.0651 15720809 61 134.0713 15964740 62 //

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