MassBank Record: EQ318654



 1H-1,2,3-triazole-5-OH; 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: EQ318654
RECORD_TITLE: 1H-1,2,3-triazole-5-OH; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Huntscha SDepartment 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 3186

CH$NAME: 1H-1,2,3-triazole-5-OH CH$NAME: 1H-1,2,3-Triazol-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C2H3N3O CH$EXACT_MASS: 85.02761 CH$SMILES: Oc1cnn[nH]1 CH$IUPAC: InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) CH$LINK: CAS 124531-95-9 CH$LINK: PUBCHEM CID:17887248 CH$LINK: INCHIKEY QEASJVYPHMYPJM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 14060344 CH$LINK: COMPTOX DTXSID50591478
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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 1.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 84.0199 MS$FOCUSED_ION: PRECURSOR_M/Z 84.0203 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline 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: splash10-001i-9000000000-f32c47245f5cb3539a98 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 66.0097 C2N3- 1 66.0098 -1.37 84.0203 C2H2N3O- 1 84.0203 -0.54 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 66.0097 55318.1 70 84.0203 786054 999 //

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