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MassBank Record: KO001535

L-5-Oxoproline; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO001535
RECORD_TITLE: L-5-Oxoproline; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-004i-0900000000-5b0c6536e1b3217b8544
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  46.100 49505.0 1
  81.800 69307.0 1
  84.000 618812.5 1
  84.600 54455.5 1
  126.000 29703.0 1
  128.000 452817284.5 999
//

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