ACCESSION: MSBNK-Keio_Univ-KO003819
RECORD_TITLE: L-5-Oxoproline; 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 P073

CH$NAME: L-5-Oxoproline(2)
CH$NAME: Pyroglutamate
CH$NAME: 5-Pyrrolidone-2-carboxylic acid
CH$NAME: Pyroglutamic acid
CH$NAME: 5-Oxoproline
CH$NAME: L-5-Oxoproline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₇NO₃
CH$EXACT_MASS: 129.04259
CH$SMILES: O=C(C1)NC(C1)C(O)=O
CH$IUPAC: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
CH$LINK: CAS 98-79-3
CH$LINK: KEGG C01879
CH$LINK: NIKKAJI J4.959J
CH$LINK: PUBCHEM SID:4992
CH$LINK: INCHIKEY ODHCTXKNWHHXJC-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID6046260

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$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01q9-9400000000-96a7fe5a81188c49d1ba
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.900 19802.0 39
  67.100 118812.0 233
  68.700 143564.5 281
  71.000 108911.0 213
  77.700 89109.0 175
  80.600 34653.5 68
  84.000 440594.5 863
  84.700 94059.5 184
  86.700 24752.5 48
  88.100 14851.5 29
  93.700 74257.5 145
  95.300 277228.0 543
  111.800 34653.5 68
  113.100 509901.5 999
  130.100 198020.0 388
//