MassBank Record: EQ318457



 1H-Benzotriazole-5-carboxylic acid; 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: EQ318457
RECORD_TITLE: 1H-Benzotriazole-5-carboxylic acid; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE 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 3.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 162.0307 MS$FOCUSED_ION: PRECURSOR_M/Z 162.0309 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$SPLASH: splash10-0uxu-9200000000-2a50cd6774ad5b48209c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0036 C3N- 1 50.0036 -0.85 63.024 C5H3- 1 63.024 -0.06 64.0193 C4H2N- 1 64.0193 0.27 65.0032 C4HO- 1 65.0033 -0.59 65.0145 C3HN2- 1 65.0145 0.13 88.0192 C6H2N- 1 88.0193 -0.6 89.0032 C6HO- 1 89.0033 -0.99 90.0349 C6H4N- 1 90.0349 -0.25 91.0301 C5H3N2- 1 91.0302 -0.46 118.0412 C6H4N3- 1 118.0411 0.67 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 50.0036 21116646 999 63.024 141876.8 6 64.0193 2264176.5 107 65.0032 176698 8 65.0145 42213.1 1 88.0192 66925.7 3 89.0032 36883.5 1 90.0349 18063524 854 91.0301 195322.2 9 118.0412 12599881 596 //