ACCESSION: MSBNK-IPB_Halle-PB000451
RECORD_TITLE: Proline; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 261
COMMENT: CONFIDENCE confident structure

CH$NAME: Proline
CH$NAME: pyrrolidine-2-carboxylic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₅H₉NO₂
CH$EXACT_MASS: 115.06333
CH$SMILES: C1CC(NC1)C(=O)O
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
CH$LINK: INCHIKEY ONIBWKKTOPOVIA-UHFFFAOYSA-N
CH$LINK: KEGG C00148
CH$LINK: PUBCHEM CID:614
CH$LINK: COMPTOX DTXSID9041104

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-91b526c5c2fc8d4096f6
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  39.023 372.369 36
  41.040 1135.096 112
  42.036 1259.219 124
  43.054 1667.566 165
  44.051 291.419 28
  53.042 436.230 42
  68.053 991.186 98
  70.067 10000.000 999
//