MassBank Record: ETS00117



 1-Hydroxybenzotriazole; LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00117
RECORD_TITLE: 1-Hydroxybenzotriazole; LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+
DATE: 2016.02.03 (Created 2014.06.25)
AUTHORS: Huntscha S, Schymanski E, Hofstetter TB, Spahr S, Hollender J, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Huntscha S, Hofstetter TB, Schymanski E, Spahr S, Hollender J (2014) Environ. Sci. Technol, 48:4435-4443, DOI:10.1021/es405694z. Biotransformation of benzotriazoles, insights from transformation product identification and compound-specific isotope analysis.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Source; 1OHBT_MSMS.txt

CH$NAME: 1-Hydroxybenzotriazole CH$NAME: 1-Hydroxy-1H-benzotriazole CH$COMPOUND_CLASS: N/A; Biotransformation Product CH$FORMULA: C6H5N3O CH$EXACT_MASS: 135.0433 CH$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: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 68282
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY scaled 80 (m/z=200) to 110 (m/z=120) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-8 min, 5/95 at 18-21 min AC$CHROMATOGRAPHY: FLOW_RATE 300 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 136.0505 MS$FOCUSED_ION: PRECURSOR_M/Z 136.0505 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: Manual Extraction
PK$SPLASH: splash10-0006-9100000000-c7c7301c883ded61d35e PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 53.0377 21126.6 7 63.0221 287641.2 96 64.0299 301736.7 100 65.0251 123765.4 41 77.0378 101794.8 34 78.0456 135393.2 45 80.0488 54113.8 18 81.0327 23736.1 8 90.0332 23239.4 8 91.0291 35252.6 12 91.041 3007637 999 91.0503 24114.7 8 91.0552 30150.8 10 91.0659 17758.2 6 92.0361 46286.6 15 95.0485 22536.7 7 105.0442 38102.5 13 109.0517 20906.5 7 119.0472 367789 122 136.0499 297236.7 99 //