ACCESSION: MSBNK-Keio_Univ-KO008889
RECORD_TITLE: Na-Benzenolarginine ethylester; LC-ESI-IT; MS2; m/z: 307; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90

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

PK$SPLASH: splash10-0005-0190000000-c120631c6fc1815f4bcb
PK$ANNOTATION: m/z struct. num formula mass
  105.1 1 1 C7H5O 105.03404
  122.1 1 1 C7H8NO 122.06059
  142.1 0 2 C6H8NO3 142.05042
  142.1 0 2 C7H12NO2 142.0868
  201.1 1 1 C7H13N4O3 201.09877
  247.2 1 1 C13H19N4O 247.15589
  248.1 1 1 C14H18NO3 248.12867
  261.1 1 1 C13H17N4O2 261.13515
  279.2 1 1 C13H19N4O3 279.14572
  290.2 1 1 C15H20N3O3 290.15047
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  86.2 189.41 1
  87.2 263.00 1
  88.5 917.54 1
  95.1 9469.01 4
  96.1 3154.59 1
  97.1 4104.44 2
  98.1 36237.29 15
  99.0 1421.19 1
  102.0 1056.71 1
  104.1 2365.90 1
  105.1 106988.30 46
  106.1 3059.46 1
  111.0 635.94 1
  112.1 15531.72 7
  113.1 39593.60 17
  114.1 28366.10 12
  115.1 5257.82 2
  116.0 4947.27 2
  117.1 2278.51 1
  122.1 67974.38 29
  123.0 293.29 1
  124.1 2237.98 1
  126.1 1588.37 1
  127.1 1751.45 1
  128.9 240.49 1
  130.2 2038.19 1
  131.1 981.40 1
  132.1 260.42 1
  139.2 2439.22 1
  140.1 4347.96 2
  141.1 13893.83 6
  142.1 200336.59 86
  143.2 971.06 1
  144.1 106368.02 45
  145.1 9601.37 4
  147.1 207.59 1
  150.0 4245.57 2
  158.1 2895.21 1
  159.0 4491.39 2
  164.1 4296.00 2
  168.1 130.86 1
  169.1 3669.25 2
  170.1 30938.15 13
  172.0 6290.17 3
  173.1 46637.00 20
  174.1 55524.60 24
  177.9 497.79 1
  184.1 9155.41 4
  186.1 7890.51 3
  187.1 253178.06 108
  191.1 527.69 1
  192.1 10147.62 4
  198.1 783.25 1
  199.1 4146.62 2
  200.1 19054.73 8
  201.1 204930.86 88
  202.1 27092.45 12
  204.1 226.34 1
  216.1 37315.17 16
  217.1 3939.76 2
  218.1 903.56 1
  219.1 419048.90 179
  220.1 29057.83 12
  221.1 237.51 1
  226.1 1159.77 1
  227.1 28168.43 12
  229.1 146.87 1
  230.1 624.51 1
  233.2 1230.07 1
  243.2 5875.85 3
  244.1 106735.53 46
  245.1 25090.93 11
  247.2 2337078.93 999
  248.1 597802.74 256
  260.4 1824.33 1
  261.1 218877.97 94
  262.1 41612.00 18
  265.2 34898.30 15
  272.2 3493.92 1
  273.1 1040827.58 445
  273.8 861.62 1
  278.1 299.21 1
  279.2 69680.49 30
  289.3 8202.71 4
  290.2 2139077.27 914
  290.9 1017.24 1
  291.8 1774.40 1
  292.5 617.61 1
  306.1 2292.89 1
  307.2 53415.28 23
//