ACCESSION: MSBNK-Keio_Univ-KO003350
RECORD_TITLE: 1-Methyl-2-pyrrolidone; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a4i-9000000000-db81a1cd9771bdf5636c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  38.800 94059.5 17
  41.000 297030.0 52
  43.000 74257.5 13
  45.000 103960.5 18
  55.200 24752.5 4
  56.300 84158.5 15
  57.500 79208.0 14
  58.100 5678223.5 999
  66.800 84158.5 15
  69.200 871288.0 153
  70.900 59406.0 10
  71.700 39604.0 7
  81.900 138614.0 24
  85.000 29703.0 5
  98.000 262376.5 46
  99.900 1603962.0 282
//