MassBank Record: KO008836



 DAMGO; LC-ESI-IT; MS2; m/z: 514; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008836
RECORD_TITLE: DAMGO; LC-ESI-IT; MS2; m/z: 514; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A226

CH$NAME: DAMGO CH$NAME: (D-Ala(2)-mephe(4)-gly-ol(5))enkephalin CH$NAME: Tyr-D-Ala-Gly-MePhe-Gly-ol CH$COMPOUND_CLASS: N/A CH$FORMULA: C26H35N5O6 CH$EXACT_MASS: 513.25873 CH$SMILES: N(C(Cc(c2)cccc2)C(=O)NCCO)(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc(c1)ccc(O)c1 CH$IUPAC: InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 CH$LINK: CAS 78123-71-4 CH$LINK: KEGG C11318 CH$LINK: PUBCHEM 13493 CH$LINK: INCHIKEY HPZJMUBDEAMBFI-WTNAPCKOSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75
MS$FOCUSED_ION: PRECURSOR_M/Z 514 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0udi-0010900000-f12c61367960096bc08d PK$ANNOTATION: m/z struct. num formula mass 496.0 0 1 C26H34N5O5 496.25599 453.0 0 1 C24H29N4O5 453.2138 290.1 0 1 C15H20N3O3 290.15047 219.1 0 1 C12H15N2O2 219.11335 PK$NUM_PEAK: 105 PK$PEAK: m/z int. rel.int. 146.1 1517.93 1 156.9 196.74 1 158.0 584.76 1 162.0 1172.30 1 167.2 117.48 1 173.1 77.82 1 174.1 748.85 1 175.1 583.22 1 179.1 3746.56 2 180.1 3388.45 2 189.1 178.19 1 189.9 121.10 1 191.1 30638.46 16 205.1 4235.02 2 207.1 1232.36 1 215.0 246.88 1 217.1 2497.08 1 218.3 2013.89 1 219.1 81134.06 42 223.1 36275.02 19 229.0 233.43 1 235.1 3495.62 2 237.2 319.63 1 245.1 8131.75 4 247.0 434.42 1 257.2 1315.86 1 258.1 202.99 1 260.2 107.80 1 262.1 24893.38 13 263.0 474.47 1 268.0 318.30 1 272.2 2642.31 1 273.1 121.68 1 274.2 407.43 1 279.0 476.18 1 280.1 28132.34 15 289.4 1719.69 1 290.1 95375.42 50 292.2 6596.09 3 295.1 187.21 1 297.2 9867.64 5 300.1 122.57 1 309.8 238.60 1 318.2 4225.83 2 322.8 111.28 1 325.2 8086.77 4 326.6 182.62 1 328.2 108.12 1 329.9 5751.74 3 330.7 6898.53 4 331.7 2793.42 1 333.1 6255.87 3 335.2 1711.67 1 336.4 108.51 1 337.1 1587.59 1 340.1 10646.50 6 341.9 75.10 1 343.2 1764.07 1 351.2 1160.67 1 355.1 907.13 1 361.2 978.82 1 364.2 13436.22 7 365.0 59.23 1 379.1 4088.68 2 382.1 8987.26 5 390.1 340.22 1 392.2 406.77 1 396.1 23682.84 12 397.1 6001.32 3 407.3 2713.67 1 408.1 7413.06 4 417.4 625.71 1 420.8 139.74 1 421.9 85.79 1 423.1 1017.37 1 424.9 28772.13 15 428.6 261.61 1 431.2 106.65 1 433.3 408.16 1 435.1 4409.67 2 437.1 162.35 1 438.1 220.72 1 439.1 299.60 1 452.0 25804.65 13 453.0 1910578.85 999 453.8 3846.61 2 454.4 846.73 1 455.8 399.64 1 461.0 7103.79 4 467.0 275.85 1 468.1 4886.54 3 469.1 291.05 1 469.9 181.70 1 478.0 10616.62 6 479.2 1923.56 1 495.0 1884.30 1 496.0 163907.73 86 496.8 494.89 1 497.4 326.10 1 498.5 691.73 1 500.2 351.64 1 514.0 8039.94 4 515.3 261.76 1 538.3 499.81 1 543.5 139.49 1 //