ACCESSION: MSBNK-Univ_Connecticut-CO000249
RECORD_TITLE: Leucine_Enkephalin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00di-0920000000-7f16e0955bbd24795ff3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  86.0967 570.619 57
  91.0544 219.336 22
  115.0506 335.38 34
  119.0493 326.878 33
  120.0808 10000 999
  132.0988 422.611 42
  136.0758 6687.136 668
  147.044 165.801 17
  148.0759 908.833 91
  165.1026 111.006 11
  177.1026 2470.477 247
  193.0975 1422.768 142
  204.0665 149.677 15
  205.0977 189.576 19
  217.097 103.968 10
  221.0916 4788.222 478
  233.0923 394.111 39
  234.1241 295.544 30
  238.1229 168.635 17
  244.1074 127.067 13
  278.1127 746.654 75
  279.1694 182.491 18
  295.1441 191.308 19
//