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MassBank Record: KO001538

L-5-Oxoproline; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001538
RECORD_TITLE: L-5-Oxoproline; LC-ESI-QQ; MS2; CE:40 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: 5-Pyrrolidone-2-carboxylic acid
CH$NAME: Pyroglutamate
CH$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: 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-0f89-9000000000-f6620738e68f990d0594
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  40.400 14851.5 86
  42.200 44554.5 257
  45.200 19802.0 114
  52.000 108911.0 628
  81.800 173267.5 999
//

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