MassBank Record: SM836401



 Methyl pyrazine 2-carboxylate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM836401
RECORD_TITLE: Methyl pyrazine 2-carboxylate; 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8364

CH$NAME: Methyl pyrazine 2-carboxylate CH$NAME: Methyl pyrazine-2-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 CH$EXACT_MASS: 138.04293 CH$SMILES: COC(=O)C1=CN=CC=N1 CH$IUPAC: InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3 CH$LINK: CAS 6164-79-0 CH$LINK: PUBCHEM CID:72662 CH$LINK: INCHIKEY TWIIRMSFZNYMQE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 65523
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 1.389 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 139.0499 MS$FOCUSED_ION: PRECURSOR_M/Z 139.0502 MS$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: splash10-002b-7900000000-2b6c3733dc28d4c755d6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 52.0183 C3H2N+ 1 52.0182 3.18 67.0542 C5H7+ 1 67.0542 -0.07 69.0335 C4H5O+ 1 69.0335 0.08 69.0447 C3H5N2+ 1 69.0447 -0.51 79.029 C4H3N2+ 1 79.0291 -0.75 81.0334 C5H5O+ 1 81.0335 -0.94 81.0446 C4H5N2+ 1 81.0447 -0.97 83.0491 C5H7O+ 1 83.0491 -0.49 95.0491 C6H7O+ 1 95.0491 -0.93 97.0395 C4H5N2O+ 1 97.0396 -1.02 99.0438 C5H7O2+ 1 99.0441 -3.06 107.0239 C5H3N2O+ 1 107.024 -1.1 111.044 C6H7O2+ 1 111.0441 -0.19 111.0552 C5H7N2O+ 1 111.0553 -0.49 121.0397 C6H5N2O+ 1 121.0396 0.59 125.0344 C5H5N2O2+ 1 125.0346 -0.92 127.0387 C6H7O3+ 1 127.039 -1.89 139.05 C6H7N2O2+ 1 139.0502 -1.31 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 52.0183 123253.2 12 67.0542 13800.1 1 69.0335 53455.9 5 69.0447 12448.5 1 79.029 926396.7 94 81.0334 71870.7 7 81.0446 137553.5 14 83.0491 30883.1 3 95.0491 34071.8 3 97.0395 9755976 999 99.0438 20260.2 2 107.0239 607503.5 62 111.044 15519.5 1 111.0552 58358.8 5 121.0397 14461.5 1 125.0344 9729142 996 127.0387 31921.4 3 139.05 2942251 301 //