ACCESSION: MSBNK-Eawag-EQ318502
RECORD_TITLE: 1H-1,2,3-Triazole; LC-ESI-QFT; MS2; CE: 30; 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 3185

CH$NAME: 1H-1,2,3-Triazole
CH$NAME: 2H-1,2,3-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂H₃N₃
CH$EXACT_MASS: 69.03270
CH$SMILES: c1cnn[nH]1
CH$IUPAC: InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
CH$LINK: CAS 288-36-8
CH$LINK: PUBCHEM CID:67516
CH$LINK: INCHIKEY QWENRTYMTSOGBR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60839
CH$LINK: COMPTOX DTXSID30870495

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 70.0405
MS$FOCUSED_ION: PRECURSOR_M/Z 70.04
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$SPLASH: splash10-00di-9000000000-f299629146d503d157ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0399 C2H4N3+ 1 70.04 -0.76
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
70.0399 147604327.4 999
//