MassBank Record: MT000142

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L-5-Oxoproline; LC-ESI-IT; MS2; m/z: 130.1; [M+H]+

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

ACCESSION: MT000142
RECORD_TITLE: L-5-Oxoproline; LC-ESI-IT; MS2; m/z: 130.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: L-5-Oxoproline
CH$NAME: 5-Oxoproline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H7NO3
CH$EXACT_MASS: 129.042589999999989913703757338225841522216796875
CH$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: HMDB HMDB00267
CH$LINK: INCHIKEY ODHCTXKNWHHXJC-VKHMYHEASA-N
CH$LINK: KEGG C01879

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 130.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-001i-9000000000-0f1d7e67dfe0b5f4f6c3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.2 2.2 22
  57.2 0.1 1
  59.3 0.2 2
  69.2 0.2 2
  70.2 0.1 1
  71.2 0.1 1
  74.2 1.7 17
  84.1 100.0 999
  85.1 1.7 17
  87.1 0.6 6
  97.1 0.2 2
  101.3 0.2 2
  102.1 2.8 28
  109.1 0.1 1
  111.1 1.5 15
  112.2 0.4 4
  130.1 1.0 10
//