ACCESSION: MSBNK-Athens_Univ-AU277806
RECORD_TITLE: N-Methyl-2-pyrrolidone; LC-ESI-QTOF; MS2; CE: Ramp 14.4-21.6 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2778

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: 99.06841391
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 14.4-21.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.101 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 315.1486
MS$FOCUSED_ION: PRECURSOR_M/Z 100.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0pb9-9400000000-c3b30b4ed892f3591170
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0537 C4H7+ 1 55.0542 -9.14
  56.0487 C3H6N+ 1 56.0495 -13.64
  58.0281 C2H4NO+ 1 58.0287 -11.67
  58.0644 C3H8N+ 1 58.0651 -12.96
  67.0427 C4H5N+ 1 67.0417 15.9
  69.0329 C4H5O+ 1 69.0335 -8.04
  71.0493 C4H7O+ 1 71.0491 2.13
  72.0792 C4H10N+ 1 72.0808 -21.9
  82.0652 C5H8N+ 1 82.0651 0.35
  100.0763 C5H10NO+ 1 100.0757 6.39
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0537 360 22
  56.0487 588 37
  58.0281 15672 999
  58.0644 1420 90
  67.0427 384 24
  69.0329 3996 254
  71.0493 368 23
  72.0792 544 34
  82.0652 440 28
  100.0763 13060 832
//