MassBank Record: EQ289909



 1-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ289909
RECORD_TITLE: 1-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 180; 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 2899

CH$NAME: 1-Hydroxybenzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H5N3O CH$EXACT_MASS: 135.04326 CH$SMILES: C1=CC=C2C(=C1)N=NN2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: PUBCHEM CID:75771 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 68282 CH$LINK: COMPTOX DTXSID3044627
AC$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 180 (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$CHROMATOGRAPHY: RETENTION_TIME 3.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 136.0506 MS$FOCUSED_ION: PRECURSOR_M/Z 136.0505 MS$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: splash10-03di-9000000000-d66378981ad79dc24fa2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0152 C4H2+ 1 50.0151 1.17 51.0104 C3HN+ 1 51.0104 1.95 51.023 C4H3+ 1 51.0229 1.44 52.0183 C3H2N+ 1 52.0182 1.62 53.0023 C3HO+ 1 53.0022 1.3 53.0386 C4H5+ 1 53.0386 1.38 53.9975 C2NO+ 1 53.9974 0.55 54.0339 C3H4N+ 1 54.0338 1.75 54.0465 C4H6+ 1 54.0464 1.08 61.0073 C5H+ 1 61.0073 0.88 62.0152 C5H2+ 1 62.0151 1.27 63.023 C5H3+ 1 63.0229 0.85 64.0308 C5H4+ 1 64.0308 0.76 65.0261 C4H3N+ 1 65.026 0.91 67.9893 C3O2+ 1 67.9893 0.58 75.0104 C5HN+ 1 75.0104 0.13 76.0182 C5H2N+ 1 76.0182 0.19 77.0386 C6H5+ 1 77.0386 0.43 78.0339 C5H4N+ 1 78.0338 0.95 78.0464 C6H6+ 1 78.0464 0.49 81.0336 C5H5O+ 1 81.0335 1.71 90.0339 C6H4N+ 1 90.0338 1.05 91.0418 C6H5N+ 1 91.0417 1.31 92.037 C5H4N2+ 1 92.0369 1.63 105.0448 C6H5N2+ 1 105.0447 0.62 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 50.0152 2150058.8 20 51.0104 336552 3 51.023 2869984.5 26 52.0183 22723356 213 53.0023 1348347.6 12 53.0386 806559.1 7 53.9975 427729.6 4 54.0339 174665.2 1 54.0465 1937556.1 18 61.0073 1898473.8 17 62.0152 10142310 95 63.023 106189768 999 64.0182 1590268.375 14 64.0308 18578660 174 65.0261 15634348 147 67.9893 244411.8 2 75.0104 611000.6 5 76.0182 4523186.5 42 77.0386 1177873.6 11 78.0339 278681.1 2 78.0464 1074019.4 10 81.0336 442612.8 4 90.0339 1068243.8 10 91.0418 3984125.8 37 92.037 137963.4 1 105.0448 608208.9 5 //

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