MassBank Record: ETS00122

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5-Hydroxy-1,2,3-triazole; LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ETS00122
RECORD_TITLE: 5-Hydroxy-1,2,3-triazole; 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, T. B.; Schymanski, E. L.; Spahr, S.; Hollender, J. Biotransformation of Benzotriazoles: Insights from Transformation Product Identification and Compound-Specific Isotope Analysis. Environmental Science & Technology 2014, 48 (8), 4435–43. DOI:10.1021/es405694z
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Source; 5OH123T_MSMS.txt

CH$NAME: 5-Hydroxy-1,2,3-triazole
CH$NAME: 1H-1,2,3-triazol-5-ol
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C2H3N3O
CH$EXACT_MASS: 85.0276000000000067302607931196689605712890625
CH$SMILES: OC1=CN=NN1
CH$IUPAC: InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6)
CH$LINK: COMPTOX DTXSID50591478
CH$LINK: INCHIKEY QEASJVYPHMYPJM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:17887248

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY scaled 80 (m/z=200) to 110 (m/z=120)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 86.0344
MS$FOCUSED_ION: PRECURSOR_M/Z 86.0344
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-000i-9000000000-d75400a85682b3304957
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  57.0202 583896.3 25
  86.0344 23802176 999
//