MassBank Record: KO001537

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L-5-Oxoproline; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001537
RECORD_TITLE: L-5-Oxoproline; LC-ESI-QQ; MS2; CE:30 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 O008

CH$NAME: L-5-Oxoproline
CH$NAME: Pyroglutamate
CH$NAME: 5-Pyrrolidone-2-carboxylic acid
CH$NAME: Pyroglutamic acid
CH$NAME: 5-Oxoproline
CH$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: COMPTOX DTXSID6046260
CH$LINK: INCHIKEY ODHCTXKNWHHXJC-VKHMYHEASA-N
CH$LINK: KEGG C01879
CH$LINK: NIKKAJI J4.959J
CH$LINK: PUBCHEM SID:4992

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 30 V

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

PK$SPLASH: splash10-004i-5900000000-ea3a164653e4235716ae
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  42.1 29703.0 16.0
  44.9 14851.5 8.0
  52.1 34653.5 19.0
  53.9 59406.0 32.0
  72.3 19802.0 11.0
  81.9 767328.0 416.0
  83.3 14851.5 8.0
  84.3 99010.0 54.0
  128.0 1841590.0 999.0
//