MassBank Record: EQ290057



 4-Hydroxybenzotriazole; 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: EQ290057
RECORD_TITLE: 4-Hydroxybenzotriazole; 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 2900

CH$NAME: 4-Hydroxybenzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H5N3O CH$EXACT_MASS: 134.03544 CH$SMILES: Oc2cccc1[nH]nnc12 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: PUBCHEM CID:2759291 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10607767
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 3.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 134.0359 MS$FOCUSED_ION: PRECURSOR_M/Z 134.036 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$SPLASH: splash10-0a6r-9800000000-a22295c9c29edbee7656 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0036 C3N- 1 50.0036 -0.25 52.0193 C3H2N- 1 52.0193 -0.24 65.9986 C3NO- 1 65.9985 1.25 76.0193 C5H2N- 1 76.0193 0.89 78.0349 C5H4N- 1 78.0349 0.35 105.022 C6H3NO- 1 105.022 0.36 106.0297 C6H4NO- 1 106.0298 -1.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 50.0036 794724.3 259 52.0193 341353 111 65.9986 161465.9 52 76.0193 37121.8 12 78.0349 1781203.8 580 105.022 3062867.5 999 106.0297 25407.2 8 //