ACCESSION: MSBNK-CASMI_2016-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, 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 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$LINK: CHEMSPIDER
65523
CH$LINK: COMPTOX
DTXSID4064131
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 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
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