ACCESSION: MSBNK-Keio_Univ-KO003348
RECORD_TITLE: 1-Methyl-2-pyrrolidone; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M024

CH$NAME: 1-Methyl-2-pyrrolidone
CH$NAME: 1-Methyl-2-pyrrolidinone
CH$NAME: N-Methyl-2-pyrrolidinone
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₅H₉NO
CH$EXACT_MASS: 99.06841
CH$SMILES: CN(C1)C(=O)CC1
CH$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: NIKKAJI J26.033I
CH$LINK: PUBCHEM SID:13300
CH$LINK: INCHIKEY SECXISVLQFMRJM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6020856

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-374f2f08e213ac620908
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.800 19802.0 1
  44.100 29703.0 1
  55.200 54455.5 1
  56.200 49505.0 1
  58.100 2000002.0 28
  68.900 2722775.0 38
  70.000 158416.0 2
  71.000 237624.0 3
  71.900 188119.0 3
  80.000 34653.5 1
  82.300 683169.0 10
  83.100 207921.0 3
  97.900 722773.0 10
  100.000 70668387.5 999
//