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MassBank Record: CO000247

Leucine_Enkephalin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000247
RECORD_TITLE: Leucine_Enkephalin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Leucine_Enkephalin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H37N5O7
CH$EXACT_MASS: 555.26930
CH$SMILES: [H]OC(C(N([H])C(=O)C(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)(N([H])C(=O)C(N(C(=O)C(N(C(C(N([H])[H])(C([H])([H])c(c([H])1)c([H])c([H])c(O[H])c([H])1)[H])=O)[H])([H])[H])[H])([H])[H])[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[H])=O
CH$IUPAC: InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)
CH$LINK: PUBCHEM CID:3903
CH$LINK: INCHIKEY URLZCHNOLZSCCA-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 556.27724
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-056s-0169450000-d65c8b62c218c58d422d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  120.0816 704.966 70
  132.1021 144.012 14
  136.0762 477.41 48
  177.1027 532.23 53
  205.0971 1523.856 152
  221.0915 690.263 69
  234.1236 160.37 16
  262.1174 902.824 90
  278.1118 3453.749 345
  279.1688 2111.977 211
  318.1801 133.106 13
  323.1384 133.204 13
  336.1915 1094.45 109
  347.2071 185.394 19
  375.2028 616.358 62
  379.1883 101.071 10
  380.1605 351.801 35
  393.2128 551.315 55
  397.1844 10000 999
  403.1967 175.56 18
  425.1798 5300.876 530
  443.1925 323.174 32
  465.2491 103.992 10
  493.2437 302.921 30
  510.2698 867.478 87
  538.2642 930.672 93
  556.2729 5871.47 587
//

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