ACCESSION: MSBNK-Keio_Univ-KO008890
RECORD_TITLE: Na-Benzenolarginine ethylester; LC-ESI-IT; MS3; m/z: 307/247; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B026
COMMENT: [MS2] KO008889

CH$NAME: Na-Benzenolarginine ethylester
CH$NAME: Bz-Arg-OEt
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₂N₄O₃
CH$EXACT_MASS: 306.16919
CH$SMILES: CCOC(=O)C(CCCNC(N)=N)NC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)
CH$LINK: KEGG C01670
CH$LINK: PUBCHEM 4815
CH$LINK: INCHIKEY YQDHCCVUYCIGSW-UHFFFAOYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 307/247
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-014i-0290000000-d2bd1726807c53d55d5c
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  70.2 22121.52 71
  75.9 28.68 1
  77.2 47.52 1
  79.0 188.78 1
  96.0 27.92 1
  98.1 2008.13 6
  99.1 164.77 1
  104.1 362.40 1
  105.0 8378.02 27
  106.1 553.56 2
  110.1 123.01 1
  114.1 858.35 3
  116.1 3354.21 11
  126.1 340.69 1
  127.1 189.30 1
  129.0 31.08 1
  141.1 31.08 1
  142.1 1346.76 4
  143.3 64.13 1
  144.1 49707.16 160
  172.0 41.64 1
  173.1 21887.15 70
  174.1 156.10 1
  192.1 124.37 1
  200.4 53.77 1
  201.1 10702.62 34
  204.1 131.30 1
  218.1 159.47 1
  219.1 311137.88 999
  219.9 33.00 1
  229.2 74.13 1
  230.2 360.84 1
  247.1 1920.91 6
//