MSBNK-CASMI_2016-SM804001.txt

ACCESSION: MSBNK-CASMI_2016-SM804001
RECORD_TITLE: 3-Methylpyrazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8040
CH$NAME: 3-Methylpyrazole
CH$NAME: 5-methyl-1H-pyrazole
CH$NAME: 3-Methyl-1H-pyrazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C4H6N2
CH$EXACT_MASS: 82.05310
CH$SMILES: CC1=NNC=C1
CH$IUPAC: InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
CH$LINK: CAS 1453-58-3
CH$LINK: PUBCHEM CID:15073
CH$LINK: INCHIKEY XKVUYEYANWFIJX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14345
CH$LINK: COMPTOX DTXSID3073260
AC$INSTRUMENT: Q Exactive Plus 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 35  (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.630 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 83.0602
MS$FOCUSED_ION: PRECURSOR_M/Z 83.0604
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-9000000000-cc14837208ba5fdaf935
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 2.43
  66.0339 C4H4N+ 1 66.0338 0.95
  83.0603 C4H7N2+ 1 83.0604 -1.16
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  56.0496 4953124 12
  66.0339 492171.1 1
  83.0603 408783104 999
//