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MassBank Record: MT000038

Citrulline; LC-ESI-IT; MS2; m/z: 176.1; [M+H]+

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

ACCESSION: MT000038
RECORD_TITLE: Citrulline; LC-ESI-IT; MS2; m/z: 176.1; [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$NAME: Citrulline
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Other Fatty Acyls
CH$FORMULA: C6H13N3O3
CH$EXACT_MASS: 175.09569
CH$SMILES: NC(=O)NCCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
CH$LINK: CAS 372-75-8
CH$LINK: HMDB HMDB00904
CH$LINK: KEGG C00327
CH$LINK: INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 176.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0a4i-0900000000-d389418543612dac5fa8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  88.1 2.6 26
  113.2 0.1 1
  115.2 0.4 4
  130.2 0.3 3
  133.2 0.5 5
  149.1 0.3 3
  158.3 4.3 43
  159.1 100.0 999
  160.1 1.2 12
//

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