ACCESSION: MSBNK-Keio_Univ-KO008837
RECORD_TITLE: DAMGO; LC-ESI-IT; MS3; m/z: 514/453; [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 A226
COMMENT: [MS2] KO008836

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 514/453
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001m-0897200000-670d2aedb4e7bd36dfa8
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  133.0 2.25 2
  134.1 964.10 999
  135.2 0.83 1
  136.1 124.30 129
  144.1 1.83 2
  146.1 12.08 13
  147.9 2.42 3
  158.2 7.00 7
  175.1 2.17 2
  176.1 14.92 15
  181.1 3.33 3
  189.1 17.57 18
  191.1 85.89 89
  207.1 24.16 25
  217.0 15.75 16
  218.2 5.00 5
  219.1 156.12 162
  231.1 1.08 1
  235.1 14.75 15
  245.1 44.15 46
  255.3 14.41 15
  258.1 37.49 39
  272.2 1.75 2
  273.0 7.75 8
  273.9 2.00 2
  281.1 1.67 2
  286.2 4.17 4
  289.5 5.41 6
  290.2 581.12 602
  292.2 18.91 20
  297.2 393.73 408
  297.8 2.08 2
  300.2 8.58 9
  302.1 5.92 6
  318.2 24.49 25
  323.2 0.83 1
  324.3 12.83 13
  325.2 225.34 233
  336.4 29.49 31
  337.2 14.91 15
  363.4 9.08 9
  364.1 251.26 260
  372.1 5.83 6
  382.0 58.15 60
  391.1 5.00 5
  395.3 10.58 11
  396.1 512.39 531
  404.0 12.16 13
  408.1 39.73 41
  421.9 5.75 6
  424.2 31.24 32
  425.0 172.97 179
  435.0 34.08 35
  452.2 4.83 5
  453.1 17.66 18
  523.8 7.08 7
  526.1 5.91 6
//