ACCESSION: MSBNK-Keio_Univ-KO001697
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 128
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0900000000-7226e2423773b5685130
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  45.900 277228.0 13
  81.900 118812.0 6
  84.200 618812.5 29
  110.400 29703.0 1
  127.900 21193090.5 999
//