MassBank Record: EQ279108



 1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ279108
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0ufs-9100000000-717b036f55af0c72bf57 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.77 51.023 C4H3+ 1 51.0229 0.85 52.0182 C3H2N+ 1 52.0182 0.66 52.0308 C4H4+ 1 52.0308 0.55 53.0022 C3HO+ 1 53.0022 0.17 53.0386 C4H5+ 1 53.0386 0.63 53.9975 C2NO+ 1 53.9974 0.55 54.0339 C3H4N+ 1 54.0338 0.45 54.0465 C4H6+ 1 54.0464 1.45 55.0179 C3H3O+ 1 55.0178 0.16 56.0495 C3H6N+ 1 56.0495 -0.1 62.0151 C5H2+ 1 62.0151 0.46 63.0229 C5H3+ 1 63.0229 0.06 64.0182 C4H2N+ 1 64.0182 0.38 64.0308 C5H4+ 1 64.0308 0.44 65.0022 C4HO+ 1 65.0022 0.45 65.0261 C4H3N+ 1 65.026 1.68 65.0386 C5H5+ 1 65.0386 0.21 66.0338 C4H4N+ 1 66.0338 0.07 66.0464 C5H6+ 1 66.0464 -0.18 67.0417 C4H5N+ 1 67.0417 0.14 75.0229 C6H3+ 1 75.0229 -0.35 77.0385 C6H5+ 1 77.0386 -0.6 78.0338 C5H4N+ 1 78.0338 -0.07 78.0464 C6H6+ 1 78.0464 -0.28 79.0542 C6H7+ 1 79.0542 -0.21 80.0494 C5H6N+ 1 80.0495 -0.69 81.0335 C5H5O+ 1 81.0335 -0.01 89.0386 C7H5+ 1 89.0386 0.38 90.0338 C6H4N+ 1 90.0338 0.05 91.0417 C6H5N+ 1 91.0417 0.54 92.037 C5H4N2+ 1 92.0369 0.55 94.0413 C6H6O+ 1 94.0413 -0.28 95.0492 C6H7O+ 1 95.0491 0.2 96.0444 C5H6NO+ 1 96.0444 -0.21 104.0495 C7H6N+ 1 104.0495 0.23 105.0448 C6H5N2+ 1 105.0447 0.43 106.0417 C7H6O+ 1 106.0413 4 106.0651 C7H8N+ 1 106.0651 -0.34 134.0712 C7H8N3+ 1 134.0713 -0.77 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 50.0151 46675520 294 51.023 99729240 629 52.0182 1569274 9 52.0308 425704.8 2 53.0022 3404208.5 21 53.0386 60563280 382 53.9975 350685.1 2 54.0339 4390247 27 54.0465 408818 2 55.0179 1915256.8 12 56.0495 378048.7 2 62.0151 1360260.2 8 63.0229 14017857 88 64.0182 1533562.5 9 64.0308 4616431.5 29 65.0022 2415683.8 15 65.0261 1318639.9 8 65.0386 14479293 91 66.0338 3792558.5 23 66.0464 9182522 57 67.0417 14060944 88 75.0229 718659.1 4 77.0385 144011808 909 78.0338 5291184.5 33 78.0464 7279904 45 79.0542 25955488 163 80.0494 7261915 45 81.0335 5681677.5 35 89.0386 3144224.8 19 90.0338 1110697.8 7 91.0417 7396276.5 46 92.037 438879 2 94.0413 2769944.5 17 95.0492 158254896 999 96.0444 2111020.2 13 104.0495 5561082.5 35 105.0448 84369216 532 106.0417 424718.5 2 106.0651 1685268.6 10 134.0712 1210705 7 //