MassBank Record: EQ279105



 1H-Benzotriazole, 4(or 5)-methyl-; 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: EQ279105
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.8 min AC$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: splash10-0059-9700000000-fd4e60dd632ea02c1621 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.43 51.0228 C4H3+ 1 51.0229 -1.89 53.0386 C4H5+ 1 53.0386 0.25 54.0338 C3H4N+ 1 54.0338 0.08 55.0179 C3H3O+ 1 55.0178 0.16 63.0229 C5H3+ 1 63.0229 -0.9 65.0385 C5H5+ 1 65.0386 -0.72 66.0339 C4H4N+ 1 66.0338 0.52 66.0464 C5H6+ 1 66.0464 -0.18 67.0416 C4H5N+ 1 67.0417 -0.16 77.0385 C6H5+ 1 77.0386 -0.73 78.0338 C5H4N+ 1 78.0338 -0.07 78.0464 C6H6+ 1 78.0464 -0.41 79.0542 C6H7+ 1 79.0542 -0.59 80.0494 C5H6N+ 1 80.0495 -0.94 81.0335 C5H5O+ 1 81.0335 -0.51 89.0386 C7H5+ 1 89.0386 -0.19 91.0417 C6H5N+ 1 91.0417 0.1 94.0414 C6H6O+ 1 94.0413 0.89 95.0491 C6H7O+ 1 95.0491 -0.01 96.0444 C5H6NO+ 1 96.0444 -0.21 104.0495 C7H6N+ 1 104.0495 0.33 105.0447 C6H5N2+ 1 105.0447 0.24 106.0651 C7H8N+ 1 106.0651 0.04 134.0712 C7H8N3+ 1 134.0713 -0.33 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 50.0151 3021074.2 6 51.0228 3246136.5 7 53.0386 40375264 87 54.0338 1178943.6 2 55.0179 2627823.8 5 63.0229 1018489 2 65.0385 4026780.5 8 66.0339 1795633.6 3 66.0464 9760665 21 67.0416 7968459.5 17 77.0385 113645488 246 78.0338 10000030 21 78.0464 4677866 10 79.0542 422342688 915 80.0494 13516928 29 81.0335 5071907 10 89.0386 7140343 15 91.0417 3101141.8 6 94.0414 2013517.9 4 95.0491 159842496 346 96.0444 14574545 31 104.0495 2460572.8 5 105.0447 80485576 174 106.0651 127296472 275 134.0712 460784800 999 //