MassBank Record: MSBNK-Keio_Univ-KO008836
ACCESSION: MSBNK-Keio_Univ-KO008836
RECORD_TITLE: DAMGO; LC-ESI-IT; MS2; m/z: 514; [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 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
CH$LINK: COMPTOX
DTXSID30228775
AC$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$ANNOTATION: m/z struct. num formula mass
219.1 0 1 C12H15N2O2 219.11335
290.1 0 1 C15H20N3O3 290.15047
453.0 0 1 C24H29N4O5 453.2138
496.0 0 1 C26H34N5O5 496.25599
PK$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
//