ACCESSION: MSBNK-MetaboLights-ML002901
RECORD_TITLE: citrulline; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 29

CH$NAME: citrulline
CH$NAME: 2-azaniumyl-5-(carbamoylamino)pentanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₃N₃O₃
CH$EXACT_MASS: 175.0957
CH$SMILES: N=C(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: CHEBI 18211
CH$LINK: PUBCHEM CID:833
CH$LINK: INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 810

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 176.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 176.103
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-03di-0900000000-d569372df10198361295
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0599 C4H8NO+ 1 86.06 -1.98
  96.0443 C5H6NO+ 1 96.0444 -0.63
  97.076 C5H9N2+ 1 97.076 -0.36
  113.0708 C5H9N2O+ 1 113.0709 -0.97
  114.0548 C5H8NO2+ 1 114.055 -1.62
  115.0864 C5H11N2O+ 1 115.0866 -1.65
  116.0704 C5H10NO2+ 1 116.0706 -1.59
  127.0615 C4H7N4O+ 1 127.0614 0.89
  133.0966 C5H13N2O2+ 1 133.0972 -4.31
  141.0655 C6H9N2O2+ 1 141.0659 -2.65
  142.0499 C6H8NO3+ 1 142.0499 0.21
  159.0763 C6H11N2O3+ 1 159.0764 -0.87
  176.1036 C6H14N3O3+ 1 176.103 3.31
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  86.0599 8307.5 19
  96.0443 3186.5 7
  97.076 3102.1 7
  113.0708 427501.6 999
  114.0548 68638.9 160
  115.0864 49300.7 115
  116.0704 59651.6 139
  127.0615 1275.2 2
  133.0966 1706.3 3
  141.0655 8773.6 20
  142.0499 6811.8 15
  159.0763 239261.1 559
  176.1036 1168.2 2
//