ACCESSION: MSBNK-Keio_Univ-KO009214
RECORD_TITLE: Puromycin; LC-ESI-IT; MS3; m/z: 472/309; [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 P075
COMMENT: [MS2] KO009213

CH$NAME: Puromycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₉N₇O₅
CH$EXACT_MASS: 471.22302
CH$SMILES: COc(c4)ccc(c4)CC(N)C(=O)NC(C(CO)3)C(O)C(O3)n(c2)c(n1)c(n2)c(N(C)C)nc1
CH$IUPAC: InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1
CH$LINK: CAS 53-79-2
CH$LINK: CHEBI 17939
CH$LINK: KEGG C01610
CH$LINK: NIKKAJI J2.310H
CH$LINK: PUBCHEM SID:4763
CH$LINK: INCHIKEY RXWNCPJZOCPEPQ-NVWDDTSBSA-N
CH$LINK: COMPTOX DTXSID8036788

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 0.70/0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 472/309
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0920000000-cd34e8642bc7ea51cdb6
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  86.0 1080.97 1
  89.1 109.47 1
  90.1 1868.14 1
  91.1 36431.96 21
  93.1 16280.20 9
  94.2 1154.13 1
  95.2 909.45 1
  96.1 6246.43 4
  97.1 16658.80 9
  99.1 230.39 1
  100.2 520.69 1
  102.1 473.44 1
  103.1 6310.37 4
  105.1 4082.95 2
  106.0 84.80 1
  107.2 4117.29 2
  108.1 3887.12 2
  109.1 301.21 1
  112.1 1287.62 1
  114.1 4475.10 3
  115.1 2745.67 2
  117.1 14015.89 8
  118.1 134713.13 76
  119.1 4278.78 2
  120.0 368.64 1
  121.1 161510.81 92
  122.1 357.45 1
  123.1 13308.38 8
  124.0 15928.60 9
  126.2 1213.89 1
  127.9 962.42 1
  129.9 315.75 1
  132.1 4388.70 2
  133.0 5863.39 3
  134.0 3092.76 2
  135.1 13890.75 8
  136.1 2052.13 1
  137.1 1322.43 1
  142.1 31970.62 18
  143.1 708.17 1
  144.1 2581.08 1
  147.0 922.60 1
  148.0 320.57 1
  149.1 2217.50 1
  150.1 1760243.53 999
  150.9 864.15 1
  159.1 259.18 1
  160.1 132036.02 75
  161.0 9074.56 5
  162.1 986.33 1
  163.1 988.33 1
  165.0 543.78 1
  166.1 2467.92 1
  167.1 166.37 1
  174.1 4586.05 3
  174.9 860.76 1
  176.1 2159.26 1
  178.1 16030.59 9
  179.0 2010.69 1
  182.0 190.16 1
  184.0 206.96 1
  186.0 881.04 1
  186.9 547.57 1
  188.0 2136.20 1
  189.2 1934.10 1
  190.1 1172.40 1
  192.1 28352.97 16
  195.1 2368.50 1
  196.1 1828.27 1
  197.1 201.98 1
  198.1 1885.51 1
  199.1 1973.89 1
  200.0 487.81 1
  202.1 66161.19 38
  204.1 1917.04 1
  205.1 889.77 1
  206.2 1370.72 1
  207.0 1605.21 1
  210.1 2941.73 2
  211.1 599.33 1
  211.9 1081.47 1
  213.1 1010.06 1
  214.1 3249.30 2
  216.1 7451.74 4
  217.0 1966.26 1
  218.0 525.39 1
  219.1 156.19 1
  220.1 3920.06 2
  222.1 12204.61 7
  224.4 125.88 1
  225.8 503.70 1
  228.1 8410.32 5
  229.1 3494.71 2
  229.9 1257.11 1
  231.2 2953.85 2
  232.1 31010.29 18
  233.1 3218.69 2
  234.1 1885.49 1
  244.2 2553.80 1
  245.1 1388.91 1
  246.1 16709.73 9
  249.2 230.11 1
  250.1 7413.94 4
  255.0 214.69 1
  256.2 2767.50 2
  261.3 1212.42 1
  262.1 41751.21 24
  263.1 14116.09 8
  264.1 37226.32 21
  273.2 7850.93 4
  274.1 25832.56 15
  275.2 198.58 1
  279.1 605.72 1
  281.2 9061.36 5
  282.2 703.71 1
  291.2 197757.75 112
  292.2 168936.37 96
  293.1 280.43 1
  309.2 3742.85 2
  337.1 617.89 1
  339.9 174.32 1
  347.2 368.79 1
  389.8 275.49 1
  391.2 1615.30 1
  418.9 151.15 1
  473.2 283.20 1
  503.2 131.98 1
//