ACCESSION: MSBNK-Keio_Univ-KO002480
RECORD_TITLE: Na-Benzenolarginine ethylester; 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 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$LINK: PUBCHEM SID:4815
CH$LINK: INCHIKEY YQDHCCVUYCIGSW-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 307
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4j-1960000000-4cac8235647b83b21387
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  60.300 549505.5 2
  68.300 29703.0 1
  70.000 11044565.5 49
  71.100 9292088.5 41
  72.100 1544556.0 7
  73.100 470297.5 2
  77.000 569307.5 3
  79.000 99010.0 1
  80.000 297030.0 1
  81.200 89109.0 1
  82.300 163366.5 1
  83.300 34653.5 1
  84.300 34653.5 1
  85.100 386139.0 2
  86.300 94059.5 1
  86.800 69307.0 1
  88.200 69307.0 1
  89.000 79208.0 1
  95.000 13905954.5 62
  96.000 138614.0 1
  97.200 2569309.5 11
  98.000 5321787.5 24
  99.000 3059409.0 14
  102.200 752476.0 3
  104.100 2000002.0 9
  105.000 223906164.5 999
  105.600 1356437.0 6
  110.100 54455.5 1
  110.500 49505.0 1
  111.300 341584.5 2
  112.300 8039612.0 36
  113.200 27074284.5 121
  114.200 7480205.5 33
  115.100 1306932.0 6
  116.100 1415843.0 6
  117.300 1113862.5 5
  120.900 103960.5 1
  122.200 33752509.0 151
  123.100 1316833.0 6
  124.100 876238.5 4
  126.300 1089110.0 5
  127.200 1584160.0 7
  128.800 54455.5 1
  130.200 1732675.0 8
  132.300 49505.0 1
  132.800 74257.5 1
  134.300 123762.5 1
  138.100 113861.5 1
  139.400 94059.5 1
  140.000 217822.0 1
  141.100 3207924.0 14
  142.100 12712884.0 57
  143.100 138614.0 1
  144.100 10326743.0 46
  145.000 4430697.5 20
  147.000 94059.5 1
  148.000 173267.5 1
  150.100 752476.0 3
  152.400 321782.5 1
  156.300 198020.0 1
  156.900 618812.5 3
  158.300 1123763.5 5
  159.100 1539605.5 7
  163.300 24752.5 1
  164.400 400990.5 2
  169.300 1683170.0 8
  170.200 3747528.5 17
  172.300 89109.0 1
  173.200 5831689.0 26
  174.200 37074294.5 165
  175.000 183168.5 1
  176.300 579208.5 3
  178.200 876238.5 4
  184.100 762377.0 3
  186.400 1123763.5 5
  187.100 22524775.0 100
  188.400 14851.5 1
  189.200 34653.5 1
  191.400 54455.5 1
  192.300 5133668.5 23
  198.200 262376.5 1
  199.200 301980.5 1
  200.400 732674.0 3
  201.200 20455466.0 91
  202.100 11034664.5 49
  205.100 49505.0 1
  206.400 277228.0 1
  209.100 59406.0 1
  211.300 19802.0 1
  212.200 222772.5 1
  216.300 22420814.5 100
  217.400 173267.5 1
  218.300 123762.5 1
  219.400 24683193.0 110
  220.200 12767339.5 57
  226.200 34653.5 1
  227.200 366337.0 2
  230.300 509901.5 2
  232.500 19802.0 1
  233.400 163366.5 1
  243.500 94059.5 1
  244.200 7084165.5 32
  245.500 485149.0 2
  246.200 49505.0 1
  247.500 48173315.5 215
  248.400 114168431.0 509
  251.300 34653.5 1
  260.100 64356.5 1
  261.300 1594061.0 7
  262.300 10712882.0 48
  263.100 148515.0 1
  265.500 1331684.5 6
  272.400 356436.0 2
  273.500 9059415.0 40
  279.500 2376240.0 11
  289.300 59406.0 1
  290.500 44737668.5 200
  306.900 99010.0 1
  307.600 35450530.5 158
//