ACCESSION: MSBNK-RIKEN-PR100174
RECORD_TITLE: L-5-Oxoproline; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-Pyroglutamic acid
CH$NAME: pGlu
CH$NAME: pyroGlu
CH$NAME: Pyroglutamate
CH$NAME: Pidolic acid
CH$NAME: L-Glutimic acid
CH$NAME: L-5-Oxoproline
CH$NAME: (S)-(?)-2-Pyrrolidone-5-carboxylic acid
CH$NAME: (S)-5-Oxo-2-pyrrolidinecarboxylic acid
CH$NAME: L-a-Aminoglutaric Acid Lactam
CH$NAME: L-5-Oxo-2-pyrrolidinecarboxylic acid
CH$COMPOUND_CLASS: Carboxylic acids
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: CHEMSPIDER 7127
CH$LINK: KEGG C01879
CH$LINK: KNAPSACK C00007403
CH$LINK: PUBCHEM CID:7405
CH$LINK: INCHIKEY ODHCTXKNWHHXJC-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID6046260

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 130.05039
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9200000000-0bddc68d58c6fb981d1a
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
84.0450 630 999
130.0504 147.1 233
//