ACCESSION: MSBNK-Keio_Univ-KO003144
RECORD_TITLE: Homoarginine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001c-1900000000-1dd352f7b9d2b7d3a725
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  60.100 737624.5 16
  67.700 19802.0 1
  68.800 94059.5 2
  69.900 19802.0 1
  81.900 39604.0 1
  84.200 15861402.0 350
  85.000 282178.5 6
  86.300 2064358.5 45
  97.000 222772.5 5
  97.400 54455.5 1
  99.200 59406.0 1
  102.200 460396.5 10
  104.300 9901.0 1
  109.200 371287.5 8
  111.100 737624.5 16
  112.200 430693.5 9
  126.200 4435648.0 98
  127.100 826733.5 18
  128.300 366337.0 8
  128.900 668317.5 15
  130.100 12945557.5 285
  136.400 49505.0 1
  144.200 31514883.0 695
  147.200 628713.5 14
  154.200 316832.0 7
  155.100 762377.0 17
  157.200 39604.0 1
  171.300 841585.0 19
  172.200 10336644.0 228
  189.300 45326778.0 999
//