MassBank Record: EQ318405



 1H-Benzotriazole-5-carboxylic acid; 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: EQ318405
RECORD_TITLE: 1H-Benzotriazole-5-carboxylic acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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 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$SPLASH: splash10-090r-9800000000-fffc7bb3fe040fe02be5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.57 51.0229 C4H3+ 1 51.0229 0.07 52.0181 C3H2N+ 1 52.0182 -2.22 53.0386 C4H5+ 1 53.0386 0.44 54.0338 C3H4N+ 1 54.0338 0.27 55.0178 C3H3O+ 1 55.0178 -0.75 57.0335 C3H5O+ 1 57.0335 -0.2 62.015 C5H2+ 1 62.0151 -1.96 63.0229 C5H3+ 1 63.0229 -0.1 64.0182 C4H2N+ 1 64.0182 0.38 65.0386 C5H5+ 1 65.0386 -0.1 66.0338 C4H4N+ 1 66.0338 -0.24 67.0178 C4H3O+ 1 67.0178 0.13 68.0131 C3H2NO+ 1 68.0131 -0.3 68.0495 C4H6N+ 1 68.0495 -0.23 78.0338 C5H4N+ 1 78.0338 -0.33 79.0417 C5H5N+ 1 79.0417 -0.01 80.0494 C5H6N+ 1 80.0495 -0.57 81.0335 C5H5O+ 1 81.0335 -0.14 90.0339 C6H4N+ 1 90.0338 0.38 91.0415 C6H5N+ 1 91.0417 -1.54 92.0495 C6H6N+ 1 92.0495 0.05 93.0334 C6H5O+ 1 93.0335 -1.09 94.0288 C5H4NO+ 1 94.0287 0.74 96.0443 C5H6NO+ 1 96.0444 -0.42 106.0288 C6H4NO+ 1 106.0287 0.28 107.0366 C6H5NO+ 1 107.0366 0.23 108.0444 C6H6NO+ 1 108.0444 -0.28 109.0284 C6H5O2+ 1 109.0284 -0.33 118.0287 C7H4NO+ 1 118.0287 0 118.0399 C6H4N3+ 1 118.04 -0.28 119.0128 C7H3O2+ 1 119.0128 0.29 119.0477 C6H5N3+ 1 119.0478 -0.49 120.0556 C6H6N3+ 1 120.0556 0.14 124.0393 C6H6NO2+ 1 124.0393 0.28 134.0238 C7H4NO2+ 1 134.0237 0.79 136.0393 C7H6NO2+ 1 136.0393 0.18 136.0503 C6H6N3O+ 1 136.0505 -1.75 146.0349 C7H4N3O+ 1 146.0349 0.15 146.0458 C6H4N5+ 1 146.0461 -2 151.0378 C6H5N3O2+ 1 151.0376 0.94 164.0454 C7H6N3O2+ 1 164.0455 -0.2 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 50.0151 253861.4 3 51.0229 233915 3 52.0181 471065.4 6 53.0386 9253133 125 54.0338 871676.6 11 55.0178 300925.4 4 57.0335 74685.4 1 62.015 98421.2 1 63.0229 8400000 114 64.0182 198224.9 2 65.0386 38450888 522 66.0338 343195.2 4 67.0178 558395.2 7 68.0131 3638313 49 68.0495 525087.4 7 78.0338 1387112.9 18 79.0417 239434.1 3 80.0494 67875696 922 81.0335 7463377 101 90.0339 20673260 280 91.0415 325459 4 92.0495 5575797 75 93.0334 160270.8 2 94.0288 90078.3 1 96.0443 1100196.5 14 106.0288 5448445 74 107.0366 1076567.1 14 108.0444 48199168 655 109.0284 503393.5 6 118.0287 5390700.5 73 118.0399 10579204 143 119.0128 341816.3 4 119.0477 598417 8 120.0556 2901261.5 39 124.0393 3851887.8 52 134.0238 165025.7 2 136.0393 4156478.2 56 136.0503 480533.1 6 146.0349 1061815.6 14 146.0458 283253.5 3 151.0378 183046.1 2 164.0454 73502536 999 //