ACCESSION: MSBNK-Keio_Univ-KO003147
RECORD_TITLE: Homoarginine; LC-ESI-QQ; MS2; CE:50 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 H073

CH$NAME: Homoarginine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₆N₄O₂
CH$EXACT_MASS: 188.12733
CH$SMILES: NC(=N)NCCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
CH$LINK: CAS 156-86-5
CH$LINK: KEGG C01924
CH$LINK: NIKKAJI J24H
CH$LINK: PUBCHEM SID:5030
CH$LINK: INCHIKEY QUOGESRFPZDMMT-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID70926980

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 189
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9000000000-f3a9a39d24ade83542ac
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  41.100 396040.0 35
  42.200 108911.0 10
  42.900 356436.0 32
  44.200 188119.0 17
  52.800 19802.0 2
  55.200 361386.5 32
  56.300 1762378.0 156
  57.000 361386.5 32
  59.000 297030.0 26
  60.100 559406.5 49
  65.100 232673.5 21
  67.000 2638616.5 233
  68.600 84158.5 7
  69.200 500000.5 44
  71.100 44554.5 4
  72.100 138614.0 12
  73.200 39604.0 4
  74.200 252475.5 22
  77.100 242574.5 21
  80.300 19802.0 2
  82.200 341584.5 30
  84.200 11297041.0 999
  84.900 500000.5 44
  86.000 212871.5 19
  91.100 24752.5 2
  92.100 24752.5 2
  95.300 44554.5 4
  99.300 64356.5 6
  101.900 29703.0 3
  114.900 29703.0 3
  144.000 19802.0 2
//