ACCESSION: MSBNK-Keio_Univ-KO003854
RECORD_TITLE: D-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 P092

CH$NAME: D-5-Oxoproline
CH$NAME: 5-Oxo-D-proline
CH$NAME: D-Pyroglutamic acid
CH$NAME: D-5-Pyrrolidone-2-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₇NO₃
CH$EXACT_MASS: 129.04259
CH$SMILES: O=C(C1)N[C@H](C1)C(O)=O
CH$IUPAC: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
CH$LINK: CAS 4042-36-8
CH$LINK: CHEBI 16924
CH$LINK: KEGG C02237
CH$LINK: NIKKAJI J53.019K
CH$LINK: PUBCHEM SID:5301
CH$LINK: INCHIKEY ODHCTXKNWHHXJC-GSVOUGTGSA-N
CH$LINK: COMPTOX DTXSID10193432

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$SPLASH: splash10-01q9-9600000000-bcb5912aa7cb492d1dd1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.100 29703.0 92
  62.000 89109.0 277
  70.800 54455.5 169
  81.300 29703.0 92
  84.200 277228.0 861
  87.300 34653.5 108
  88.600 19802.0 61
  94.600 54455.5 169
  95.000 193069.5 599
  101.800 34653.5 108
  113.400 321782.5 999
  130.300 222772.5 692
//