ACCESSION: MSBNK-CASMI_2016-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, 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 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
CH$LINK: COMPTOX DTXSID6020856

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 0.846 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
//