ACCESSION: MSBNK-Eawag-EQ420654
RECORD_TITLE: Azole-TP 1,2,4 triazole acetic acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]-
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4206

CH$NAME: Azole-TP 1,2,4 triazole acetic acid
CH$NAME: 1,2,4-Triazole-1-acetic acid
CH$NAME: 2-(1,2,4-triazol-1-yl)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₅N₃O₂
CH$EXACT_MASS: 127.0382
CH$SMILES: OC(=O)CN1C=NC=N1
CH$IUPAC: InChI=1S/C4H5N3O2/c8-4(9)1-7-3-5-2-6-7/h2-3H,1H2,(H,8,9)
CH$LINK: CAS 28711-29-7
CH$LINK: PUBCHEM CID:1810180
CH$LINK: INCHIKEY RXDBSQXFIWBJSR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1414891

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 17500
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 0.929 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 126.0308
MS$FOCUSED_ION: PRECURSOR_M/Z 126.0309
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 2.99.1

PK$SPLASH: splash10-00lr-9000000000-80d7a82b09f33469227e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.03 C2H3N2- 1 55.0302 -3.81
  68.0255 C2H2N3- 1 68.0254 0.5
  82.0411 C3H4N3- 1 82.0411 0.12
  126.031 C4H4N3O2- 1 126.0309 0.48
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  55.03 16277 21
  68.0255 425835.2 561
  82.0411 757247.1 999
  126.031 54611.8 72
//