ACCESSION: MSBNK-Keio_Univ-KO009213
RECORD_TITLE: Puromycin; LC-ESI-IT; MS2; m/z: 472; [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 P075

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

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

PK$SPLASH: splash10-0a4i-0219000000-6595a051c26ce2ee007b
PK$ANNOTATION: m/z struct. num formula mass
  150.1 1 1 C9H12NO 150.09189
  164.1 1 1 C7H10N5 164.09362
  309.2 1 1 C15H21N2O5 309.14505
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  131.1 77.50 1
  132.0 156.01 1
  133.1 252.33 1
  134.0 355.45 1
  135.1 559.02 1
  136.1 32.17 1
  137.1 202.68 1
  141.0 82.06 1
  142.0 1564.67 3
  144.0 194.95 1
  145.0 14.67 1
  148.1 256.40 1
  149.1 416.52 1
  150.1 83908.06 177
  157.1 214.34 1
  158.1 76.87 1
  158.9 269.27 1
  160.0 7246.38 15
  161.1 1260.41 3
  162.1 2034.78 4
  163.0 155.82 1
  164.1 38311.48 81
  165.0 33.39 1
  166.0 397.46 1
  170.0 54.67 1
  171.2 28.00 1
  172.0 76.45 1
  174.0 493.12 1
  175.1 48.62 1
  176.1 157.43 1
  177.1 256.07 1
  178.1 765.31 2
  179.1 130.59 1
  180.2 86.51 1
  182.1 81.47 1
  183.0 210.65 1
  184.1 15.81 1
  186.1 1170.13 2
  187.1 151.29 1
  188.2 331.24 1
  189.1 32.64 1
  190.1 271.05 1
  192.1 4264.74 9
  193.0 52.31 1
  194.1 25.00 1
  195.2 360.40 1
  196.1 12.47 1
  197.1 27.11 1
  197.9 86.70 1
  199.1 488.97 1
  200.0 66.83 1
  201.1 426.09 1
  202.1 6065.97 13
  202.9 24.00 1
  204.1 299.13 1
  205.1 136.04 1
  210.2 166.62 1
  211.1 176.45 1
  213.1 54.36 1
  214.1 873.37 2
  216.1 567.04 1
  217.1 52.56 1
  220.0 17.56 1
  222.1 1679.76 4
  228.1 702.92 1
  229.2 178.01 1
  230.1 410.01 1
  231.0 85.42 1
  232.1 2990.80 6
  233.3 167.93 1
  234.1 111.87 1
  243.1 50.67 1
  244.2 100.37 1
  245.2 37.64 1
  246.1 1769.74 4
  248.1 151.46 1
  250.0 812.61 2
  255.2 68.64 1
  256.1 420.35 1
  257.1 86.98 1
  260.1 20.78 1
  261.1 113.20 1
  262.1 5540.61 12
  263.2 739.46 2
  264.2 3233.30 7
  273.1 916.39 2
  274.1 2160.83 5
  277.2 60.51 1
  278.1 34.92 1
  280.3 195.92 1
  281.2 1573.04 3
  290.4 24.45 1
  291.2 16780.14 35
  292.2 10434.50 22
  305.2 132.70 1
  308.3 2150.58 5
  309.2 474299.77 999
  310.0 316.66 1
  311.4 42.89 1
  391.3 72.34 1
  421.3 58.34 1
  437.1 196.01 1
  449.4 22.00 1
  454.1 16296.29 34
  455.2 123.12 1
  472.0 2429.38 5
  475.5 13.72 1
//