MassBank Record: EQ289904



 1-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ289904
RECORD_TITLE: 1-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 60; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-000l-8900000000-b922eb368b921b25fd64 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.57 51.0229 C4H3+ 1 51.0229 0.26 52.018 C3H2N+ 1 52.0182 -2.99 53.0386 C4H5+ 1 53.0386 1.2 54.0339 C3H4N+ 1 54.0338 1.75 54.0465 C4H6+ 1 54.0464 0.9 63.0228 C5H3+ 1 63.0229 -1.21 64.0308 C5H4+ 1 64.0308 0.29 65.026 C4H3N+ 1 65.026 -0.01 65.0386 C5H5+ 1 65.0386 0.36 77.0386 C6H5+ 1 77.0386 -0.35 78.0464 C6H6+ 1 78.0464 0.62 79.0417 C5H5N+ 1 79.0417 0.25 80.0495 C5H6N+ 1 80.0495 0.3 81.0335 C5H5O+ 1 81.0335 0.6 90.034 C6H4N+ 1 90.0338 1.6 91.0417 C6H5N+ 1 91.0417 0.87 92.037 C5H4N2+ 1 92.0369 0.87 105.0448 C6H5N2+ 1 105.0447 1.1 106.0526 C6H6N2+ 1 106.0525 0.48 108.0444 C6H6NO+ 1 108.0444 -0.09 119.0479 C6H5N3+ 1 119.0478 1.19 136.0507 C6H6N3O+ 1 136.0505 1.04 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 50.0151 282076.7 1 51.0229 291296.6 1 52.018 473639 2 53.0386 13423743 79 54.0339 505610.6 3 54.0465 534221.4 3 63.0228 1387200.1 8 64.0308 3055535 18 65.026 604677.6 3 65.0386 888023.9 5 77.0386 937499.8 5 78.0464 8771908 52 79.0417 261171.2 1 80.0495 14650178 87 81.0335 1338474.2 7 90.034 1224451.2 7 91.0417 139546960 829 92.037 262681.9 1 105.0448 1682753.6 9 106.0526 1175553 6 108.0444 651684.1 3 109.0523 4793002 28 119.0479 34769868 206 136.0507 168143712 999 //