MassBank Record: EQ289903



 1-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ289903
RECORD_TITLE: 1-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-000i-2900000000-91e40b899bdb10dbfa64 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 1.01 63.0227 C5H3+ 1 63.0229 -3.91 64.0306 C5H4+ 1 64.0308 -2.52 65.0387 C5H5+ 1 65.0386 1.13 77.0383 C6H5+ 1 77.0386 -3.07 78.0464 C6H6+ 1 78.0464 0.49 80.0495 C5H6N+ 1 80.0495 0.18 81.0336 C5H5O+ 1 81.0335 1.84 90.0339 C6H4N+ 1 90.0338 0.94 91.0417 C6H5N+ 1 91.0417 0.87 105.0448 C6H5N2+ 1 105.0447 0.43 106.0526 C6H6N2+ 1 106.0525 0.66 108.0443 C6H6NO+ 1 108.0444 -0.56 119.0479 C6H5N3+ 1 119.0478 1.1 136.0506 C6H6N3O+ 1 136.0505 0.82 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 53.0386 7048410.5 21 63.0227 576026.6 1 64.0306 733726.9 2 65.0387 453859.1 1 77.0383 477928.1 1 78.0464 4538438 14 80.0495 11932017 36 81.0336 743925 2 90.0339 626700 1 91.0417 53520628 165 105.0448 587978.1 1 106.0526 732522.6 2 108.0443 459198.4 1 109.0523 3254400.5 10 119.0479 22023302 68 136.0506 322979840 999 //

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