ACCESSION: MSBNK-Keio_Univ-KO002529
RECORD_TITLE: L-Citrulline; LC-ESI-QQ; MS2; CE:30 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 C013

CH$NAME: Citrulline
CH$NAME: L-Citrulline
CH$NAME: 2-Amino-5-ureidovaleric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₃N₃O₃
CH$EXACT_MASS: 175.09569
CH$SMILES: NC(=O)NCCC[C@H](N)C(O)=O
CH$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)/t4-/m0/s1
CH$LINK: CAS 372-75-8
CH$LINK: CHEBI 16349
CH$LINK: KEGG C00327
CH$LINK: NIKKAJI J5.711H
CH$LINK: PUBCHEM SID:3621
CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID80883373

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9300000000-915fbb73e0b728420e4a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.000 59406.0 2
  55.000 49505.0 1
  57.100 49505.0 1
  61.100 336634.0 9
  68.100 193069.5 5
  69.300 99010.0 3
  70.000 37589146.5 999
  71.300 287129.0 8
  72.700 222772.5 6
  73.800 128713.0 3
  78.900 34653.5 1
  79.400 14851.5 1
  81.100 133663.5 4
  83.100 59406.0 2
  84.000 202970.5 5
  84.800 74257.5 2
  86.200 1341585.5 36
  86.900 29703.0 1
  88.100 89109.0 2
  90.800 24752.5 1
  93.300 19802.0 1
  94.900 133663.5 4
  95.900 549505.5 15
  97.000 222772.5 6
  98.300 148515.0 4
  99.000 405941.0 11
  102.400 19802.0 1
  106.500 24752.5 1
  113.300 12534666.0 333
  114.200 1891091.0 50
  115.300 326733.0 9
  116.200 732674.0 19
  116.600 69307.0 2
  123.500 94059.5 2
  130.400 19802.0 1
  133.500 24752.5 1
  133.900 400990.5 11
  140.800 64356.5 2
  142.200 69307.0 2
  142.800 14851.5 1
  157.800 29703.0 1
  159.100 470297.5 12
//