MassBank Record: EQ318406



 1H-Benzotriazole-5-carboxylic acid; 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: EQ318406
RECORD_TITLE: 1H-Benzotriazole-5-carboxylic acid; 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 3184

CH$NAME: 1H-Benzotriazole-5-carboxylic acid CH$NAME: 1H-benzotriazole-5-carboxylic acid CH$NAME: 2H-benzotriazole-5-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5N3O2 CH$EXACT_MASS: 163.03818 CH$SMILES: c1cc2c(cc1C(=O)O)nn[nH]2 CH$IUPAC: InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) CH$LINK: CAS 23814-12-2 CH$LINK: PUBCHEM 72917 CH$LINK: INCHIKEY GUOVBFFLXKJFEE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 65749
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 3.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.0453 MS$FOCUSED_ION: PRECURSOR_M/Z 164.0455 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$SPLASH: splash10-00lr-9300000000-8b9683935a695120c706 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.23 51.0229 C4H3+ 1 51.0229 -0.52 52.0182 C3H2N+ 1 52.0182 -0.11 53.0386 C4H5+ 1 53.0386 0.25 53.9974 C2NO+ 1 53.9974 -0.19 54.0338 C3H4N+ 1 54.0338 0.27 55.0178 C3H3O+ 1 55.0178 -0.38 62.015 C5H2+ 1 62.0151 -1.64 63.0229 C5H3+ 1 63.0229 -0.1 64.0181 C4H2N+ 1 64.0182 -0.55 65.0386 C5H5+ 1 65.0386 -0.25 66.0338 C4H4N+ 1 66.0338 -0.24 67.0178 C4H3O+ 1 67.0178 0.13 68.0131 C3H2NO+ 1 68.0131 -0.44 68.0494 C4H6N+ 1 68.0495 -1.11 68.9971 C3HO2+ 1 68.9971 -0.23 78.0338 C5H4N+ 1 78.0338 -0.2 79.0179 C5H3O+ 1 79.0178 0.49 79.0417 C5H5N+ 1 79.0417 0.12 80.0494 C5H6N+ 1 80.0495 -0.69 81.0335 C5H5O+ 1 81.0335 -0.26 82.0287 C4H4NO+ 1 82.0287 -0.25 90.0339 C6H4N+ 1 90.0338 0.27 91.0179 C6H3O+ 1 91.0178 0.54 91.0416 C6H5N+ 1 91.0417 -0.23 92.0495 C6H6N+ 1 92.0495 -0.17 93.0335 C6H5O+ 1 93.0335 -0.12 94.0289 C5H4NO+ 1 94.0287 1.49 96.0443 C5H6NO+ 1 96.0444 -0.63 106.0287 C6H4NO+ 1 106.0287 0 107.0365 C6H5NO+ 1 107.0366 -0.52 108.0444 C6H6NO+ 1 108.0444 -0.28 109.0284 C6H5O2+ 1 109.0284 -0.33 118.0287 C7H4NO+ 1 118.0287 -0.26 118.0399 C6H4N3+ 1 118.04 -0.45 119.0128 C7H3O2+ 1 119.0128 0.71 119.0478 C6H5N3+ 1 119.0478 0.18 120.0556 C6H6N3+ 1 120.0556 -0.03 124.0393 C6H6NO2+ 1 124.0393 0.12 136.0393 C7H6NO2+ 1 136.0393 0.18 136.0505 C6H6N3O+ 1 136.0505 -0.28 146.0348 C7H4N3O+ 1 146.0349 -0.4 146.046 C6H4N5+ 1 146.0461 -0.63 151.0377 C6H5N3O2+ 1 151.0376 0.74 164.0454 C7H6N3O2+ 1 164.0455 -0.2 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 50.0151 429400.4 7 51.0229 381242.9 6 52.0182 700587.4 11 53.0386 15745304 267 53.9974 61485.5 1 54.0338 1026608.6 17 55.0178 516014.5 8 62.015 333211.2 5 63.0229 16107672 273 64.0181 603871.7 10 65.0386 38923616 660 66.0338 442521.8 7 67.0178 541076.8 9 68.0131 4590339 77 68.0494 379117.3 6 68.9971 69124.9 1 78.0338 2212349.5 37 79.0179 64217.6 1 79.0417 484402.8 8 80.0494 58896348 999 81.0335 11687315 198 82.0287 66498.7 1 90.0339 19646826 333 91.0179 165287.1 2 91.0416 967718.8 16 92.0495 3384388 57 93.0335 65657.4 1 94.0289 72430.8 1 96.0443 1360314.2 23 106.0287 3855732.5 65 107.0365 747277.9 12 108.0444 30094358 510 109.0284 295894.8 5 118.0287 4010483.2 68 118.0399 11972863 203 119.0128 340870.3 5 119.0478 1850561.9 31 120.0556 1815233.2 30 124.0393 2384202 40 136.0393 1421252.6 24 136.0505 387387.2 6 146.0348 678221.5 11 146.046 297096.9 5 151.0377 418589.3 7 164.0454 18735274 317 //