ACCESSION: MSBNK-Eawag-EQ318604
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 S, Stravs M, Schymanski E, Singer H, 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 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 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 86.0353
MS$FOCUSED_ION: PRECURSOR_M/Z 86.0349
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$SPLASH: splash10-000i-9000000000-ac6a50bae3eb11f56970
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0211 C2H3NO+ 1 57.0209 3.24
  58.0402 CH4N3+ 1 58.04 3.21
  86.0348 C2H4N3O+ 1 86.0349 -0.56
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  57.0211 1475652.7 12
  58.0402 668332.6 5
  86.0348 116192634.2 999
//