MassBank Record: SM869701



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


ACCESSION: SM869701
RECORD_TITLE: N-Methyl-2-pyrrolidone; 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 8697

CH$NAME: N-Methyl-2-pyrrolidone CH$NAME: 1-Methyl-2-Pyrrolidinone CH$NAME: 1-Methylpyrrolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C5H9NO CH$EXACT_MASS: 99.06841 CH$SMILES: CN1CCCC1=O CH$IUPAC: InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 CH$LINK: CAS 872-50-4 CH$LINK: CHEBI 7307 CH$LINK: KEGG C11118 CH$LINK: PUBCHEM CID:13387 CH$LINK: INCHIKEY SECXISVLQFMRJM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 12814
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 0.846 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 232.1442 MS$FOCUSED_ION: PRECURSOR_M/Z 100.0757 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$SPLASH: splash10-0udi-0900000000-dabd1db3f0942df68f1f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0288 C2H4NO+ 1 58.0287 1.53 69.0335 C4H5O+ 1 69.0335 -0.03 71.0491 C4H7O+ 1 71.0491 -0.31 72.0808 C4H10N+ 1 72.0808 -0.08 82.0651 C5H8N+ 1 82.0651 -0.69 98.0599 C5H8NO+ 1 98.06 -0.96 100.0755 C5H10NO+ 1 100.0757 -1.71 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 58.0288 8414726 24 69.0335 6723048 19 71.0491 976045.2 2 72.0808 537133.2 1 82.0651 1973744 5 98.0599 1540732.8 4 100.0755 340936128 999 //